##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
(E)-3-[(1,5-Dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-ylimino)methylene]phenyl
4-methylbenzenesulfonate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C25 H23 N3 O4 S'
_chemical_formula_sum     'C25 H23 N3 O4 S'
_chemical_formula_iupac     'C25 H23 N3 O4 S'
_chemical_formula_weight     461.53
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     9.2661(18)
_cell_length_b     9.5978(18)
_cell_length_c     26.195(5)
_cell_angle_alpha     90.00
_cell_angle_beta     97.693(3)
_cell_angle_gamma     90.00
_cell_volume     2308.7(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2877
_cell_measurement_theta_min     2.22
_cell_measurement_theta_max     22.49
_cell_measurement_temperature     294(2)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.40
_exptl_crystal_size_mid     0.28
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.328
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     968
_exptl_absorpt_coefficient_mu     0.177
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.921
_exptl_absorpt_correction_T_max     0.969
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     294(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     12673
_diffrn_reflns_av_R_equivalents     0.0392
_diffrn_reflns_av_sigmaI/netI     0.0490
_diffrn_reflns_theta_min     1.57
_diffrn_reflns_theta_max     26.33
_diffrn_reflns_theta_full     26.33
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -25
_diffrn_reflns_limit_l_max     32
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     4685
_reflns_number_gt     2743
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0961
_refine_ls_R_factor_gt     0.0476
_refine_ls_wR_factor_gt     0.1074
_refine_ls_wR_factor_ref     0.1299
_refine_ls_goodness_of_fit_ref     1.005
_refine_ls_restrained_S_all     1.018
_refine_ls_number_reflns     4685
_refine_ls_number_parameters     301
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w = 1/[σ²(Fo²)+(0.06P)²+0.3197P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.195
_refine_diff_density_min     -0.319
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 1999)'
_computing_cell_refinement     'SAINT (Bruker, 1999)'
_computing_data_reduction     SAINT
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997a)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997a)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material     SHELXTL
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    S S1 1.12427(8) 0.12634(8) 0.35835(2) 0.0678(3) Uani d . 1 . .
    O O1 1.0120(2) 0.0238(2) 0.34829(8) 0.0911(7) Uani d . 1 . .
    O O2 1.2358(2) 0.1346(3) 0.32646(8) 0.1103(9) Uani d U 1 . .
    O O3 1.05276(17) 0.27768(17) 0.35289(6) 0.0597(5) Uani d . 1 . .
    O O4 0.60315(17) 0.42071(19) 0.58405(6) 0.0599(5) Uani d . 1 . .
    N N1 0.8758(2) 0.35964(17) 0.52759(7) 0.0423(4) Uani d . 1 . .
    N N2 0.77440(19) 0.38292(19) 0.65557(6) 0.0461(5) Uani d . 1 . .
    N N3 0.92628(19) 0.36829(18) 0.66493(6) 0.0440(5) Uani d . 1 . .
    C C1 1.2003(2) 0.1169(2) 0.42294(9) 0.0476(6) Uani d . 1 . .
    C C2 1.1637(3) 0.0101(3) 0.45324(10) 0.0628(7) Uani d . 1 . .
    H H2 1.0939 -0.0548 0.4402 0.075 Uiso calc R 1 . .
    C C3 1.2313(3) -0.0004(3) 0.50326(10) 0.0710(8) Uani d . 1 . .
    H H3 1.2063 -0.0735 0.5237 0.085 Uiso calc R 1 . .
    C C4 1.3345(3) 0.0940(3) 0.52385(10) 0.0613(7) Uani d . 1 . .
    C C5 1.3657(3) 0.2030(3) 0.49287(12) 0.0726(8) Uani d . 1 . .
    H H5 1.4325 0.2703 0.5063 0.087 Uiso calc R 1 . .
    C C6 1.3012(3) 0.2148(3) 0.44302(11) 0.0673(8) Uani d . 1 . .
    H H6 1.3252 0.2886 0.4227 0.081 Uiso calc R 1 . .
    C C7 1.4120(4) 0.0791(4) 0.57787(11) 0.0997(11) Uani d . 1 . .
    H H7A 1.5089 0.0450 0.5767 0.150 Uiso calc R 1 . .
    H H7B 1.3598 0.0147 0.5966 0.150 Uiso calc R 1 . .
    H H7C 1.4167 0.1682 0.5947 0.150 Uiso calc R 1 . .
    C C8 0.9173(2) 0.3000(2) 0.37102(8) 0.0456(6) Uani d . 1 . .
    C C9 0.7937(3) 0.3011(3) 0.33529(9) 0.0584(7) Uani d . 1 . .
    H H9 0.7989 0.2802 0.3009 0.070 Uiso calc R 1 . .
    C C10 0.6629(3) 0.3337(3) 0.35145(9) 0.0606(7) Uani d . 1 . .
    H H10 0.5784 0.3354 0.3279 0.073 Uiso calc R 1 . .
    C C11 0.6565(2) 0.3639(2) 0.40246(9) 0.0515(6) Uani d . 1 . .
    H H11 0.5677 0.3878 0.4129 0.062 Uiso calc R 1 . .
    C C12 0.7805(2) 0.3591(2) 0.43848(8) 0.0408(5) Uani d . 1 . .
    C C13 0.9138(2) 0.3281(2) 0.42219(8) 0.0411(5) Uani d . 1 . .
    H H13 0.9988 0.3265 0.4455 0.049 Uiso calc R 1 . .
    C C14 0.7688(2) 0.3817(2) 0.49304(8) 0.0449(5) Uani d . 1 . .
    H H14 0.6811 0.4128 0.5025 0.054 Uiso calc R 1 . .
    C C15 1.1247(2) 0.3124(3) 0.61314(9) 0.0569(6) Uani d . 1 . .
    H H15A 1.1423 0.2178 0.6242 0.085 Uiso calc R 1 . .
    H H15B 1.1897 0.3733 0.6342 0.085 Uiso calc R 1 . .
    H H15C 1.1409 0.3213 0.5778 0.085 Uiso calc R 1 . .
    C C16 0.9721(2) 0.3505(2) 0.61792(8) 0.0412(5) Uani d . 1 . .
    C C17 0.8596(2) 0.3699(2) 0.57978(8) 0.0394(5) Uani d . 1 . .
    C C18 0.7293(2) 0.3939(2) 0.60301(8) 0.0431(5) Uani d . 1 . .
    C C19 0.9867(3) 0.2907(3) 0.71046(9) 0.0686(8) Uani d . 1 . .
    H H19A 0.9551 0.1955 0.7071 0.103 Uiso calc R 1 . .
    H H19B 0.9539 0.3312 0.7404 0.103 Uiso calc R 1 . .
    H H19C 1.0911 0.2942 0.7140 0.103 Uiso calc R 1 . .
    C C20 0.6934(2) 0.4218(2) 0.69583(8) 0.0412(5) Uani d . 1 . .
    C C21 0.5612(3) 0.3594(3) 0.69833(9) 0.0597(7) Uani d . 1 . .
    H H21 0.5246 0.2949 0.6734 0.072 Uiso calc R 1 . .
    C C22 0.4827(3) 0.3927(3) 0.73797(10) 0.0650(7) Uani d . 1 . .
    H H22 0.3921 0.3522 0.7392 0.078 Uiso calc R 1 . .
    C C23 0.5372(3) 0.4841(3) 0.77508(9) 0.0584(7) Uani d . 1 . .
    H H23 0.4852 0.5049 0.8021 0.070 Uiso calc R 1 . .
    C C24 0.6680(3) 0.5451(3) 0.77249(9) 0.0636(7) Uani d . 1 . .
    H H24 0.7054 0.6073 0.7981 0.076 Uiso calc R 1 . .
    C C25 0.7467(3) 0.5165(3) 0.73254(9) 0.0568(7) Uani d . 1 . .
    H H25 0.8349 0.5612 0.7306 0.068 Uiso calc R 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    S1 O2 . 1.416(2) ?
    S1 O1 . 1.431(2) ?
    S1 O3 . 1.5950(17) ?
    S1 C1 . 1.746(2) ?
    O3 C8 . 1.417(2) ?
    O4 C18 . 1.234(2) ?
    N1 C14 . 1.267(3) ?
    N1 C17 . 1.399(3) ?
    N2 C18 . 1.388(3) ?
    N2 N3 . 1.403(2) ?
    N2 C20 . 1.424(3) ?
    N3 C16 . 1.366(3) ?
    N3 C19 . 1.453(3) ?
    C1 C2 . 1.367(3) ?
    C1 C6 . 1.379(3) ?
    C2 C3 . 1.378(3) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.374(4) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.378(4) ?
    C4 C7 . 1.505(4) ?
    C5 C6 . 1.366(4) ?
    C5 H5 . 0.9300 ?
    C6 H6 . 0.9300 ?
    C7 H7A . 0.9600 ?
    C7 H7B . 0.9600 ?
    C7 H7C . 0.9600 ?
    C8 C13 . 1.372(3) ?
    C8 C9 . 1.378(3) ?
    C9 C10 . 1.373(3) ?
    C9 H9 . 0.9300 ?
    C10 C11 . 1.376(3) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.387(3) ?
    C11 H11 . 0.9300 ?
    C12 C13 . 1.391(3) ?
    C12 C14 . 1.464(3) ?
    C13 H13 . 0.9300 ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.481(3) ?
    C15 H15A . 0.9600 ?
    C15 H15B . 0.9600 ?
    C15 H15C . 0.9600 ?
    C16 C17 . 1.357(3) ?
    C17 C18 . 1.441(3) ?
    C19 H19A . 0.9600 ?
    C19 H19B . 0.9600 ?
    C19 H19C . 0.9600 ?
    C20 C25 . 1.367(3) ?
    C20 C21 . 1.373(3) ?
    C21 C22 . 1.383(3) ?
    C21 H21 . 0.9300 ?
    C22 C23 . 1.356(3) ?
    C22 H22 . 0.9300 ?
    C23 C24 . 1.355(3) ?
    C23 H23 . 0.9300 ?
    C24 C25 . 1.381(3) ?
    C24 H24 . 0.9300 ?
    C25 H25 . 0.9300 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O2 S1 O1 . . 120.00(14) ?
    O2 S1 O3 . . 102.93(12) ?
    O1 S1 O3 . . 109.09(11) ?
    O2 S1 C1 . . 110.04(12) ?
    O1 S1 C1 . . 109.40(13) ?
    O3 S1 C1 . . 104.06(10) ?
    C8 O3 S1 . . 118.92(14) ?
    C14 N1 C17 . . 120.67(19) ?
    C18 N2 N3 . . 110.05(16) ?
    C18 N2 C20 . . 126.60(18) ?
    N3 N2 C20 . . 120.85(16) ?
    C16 N3 N2 . . 106.30(16) ?
    C16 N3 C19 . . 122.93(18) ?
    N2 N3 C19 . . 117.52(18) ?
    C2 C1 C6 . . 119.8(2) ?
    C2 C1 S1 . . 120.15(19) ?
    C6 C1 S1 . . 119.98(19) ?
    C1 C2 C3 . . 119.4(2) ?
    C1 C2 H2 . . 120.3 ?
    C3 C2 H2 . . 120.3 ?
    C4 C3 C2 . . 121.9(2) ?
    C4 C3 H3 . . 119.1 ?
    C2 C3 H3 . . 119.1 ?
    C3 C4 C5 . . 117.3(2) ?
    C3 C4 C7 . . 121.7(3) ?
    C5 C4 C7 . . 121.0(3) ?
    C6 C5 C4 . . 121.8(3) ?
    C6 C5 H5 . . 119.1 ?
    C4 C5 H5 . . 119.1 ?
    C5 C6 C1 . . 119.7(2) ?
    C5 C6 H6 . . 120.2 ?
    C1 C6 H6 . . 120.2 ?
    C4 C7 H7A . . 109.5 ?
    C4 C7 H7B . . 109.5 ?
    H7A C7 H7B . . 109.5 ?
    C4 C7 H7C . . 109.5 ?
    H7A C7 H7C . . 109.5 ?
    H7B C7 H7C . . 109.5 ?
    C13 C8 C9 . . 122.4(2) ?
    C13 C8 O3 . . 119.67(19) ?
    C9 C8 O3 . . 117.80(19) ?
    C10 C9 C8 . . 118.7(2) ?
    C10 C9 H9 . . 120.7 ?
    C8 C9 H9 . . 120.7 ?
    C9 C10 C11 . . 120.1(2) ?
    C9 C10 H10 . . 119.9 ?
    C11 C10 H10 . . 119.9 ?
    C10 C11 C12 . . 120.9(2) ?
    C10 C11 H11 . . 119.5 ?
    C12 C11 H11 . . 119.5 ?
    C11 C12 C13 . . 119.15(19) ?
    C11 C12 C14 . . 119.7(2) ?
    C13 C12 C14 . . 121.07(19) ?
    C8 C13 C12 . . 118.7(2) ?
    C8 C13 H13 . . 120.7 ?
    C12 C13 H13 . . 120.7 ?
    N1 C14 C12 . . 121.3(2) ?
    N1 C14 H14 . . 119.4 ?
    C12 C14 H14 . . 119.4 ?
    C16 C15 H15A . . 109.5 ?
    C16 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    C16 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    C17 C16 N3 . . 110.20(18) ?
    C17 C16 C15 . . 128.3(2) ?
    N3 C16 C15 . . 121.49(19) ?
    C16 C17 N1 . . 122.50(19) ?
    C16 C17 C18 . . 108.40(18) ?
    N1 C17 C18 . . 129.02(19) ?
    O4 C18 N2 . . 123.93(19) ?
    O4 C18 C17 . . 131.7(2) ?
    N2 C18 C17 . . 104.40(18) ?
    N3 C19 H19A . . 109.5 ?
    N3 C19 H19B . . 109.5 ?
    H19A C19 H19B . . 109.5 ?
    N3 C19 H19C . . 109.5 ?
    H19A C19 H19C . . 109.5 ?
    H19B C19 H19C . . 109.5 ?
    C25 C20 C21 . . 119.8(2) ?
    C25 C20 N2 . . 121.2(2) ?
    C21 C20 N2 . . 118.9(2) ?
    C20 C21 C22 . . 119.8(2) ?
    C20 C21 H21 . . 120.1 ?
    C22 C21 H21 . . 120.1 ?
    C23 C22 C21 . . 120.4(2) ?
    C23 C22 H22 . . 119.8 ?
    C21 C22 H22 . . 119.8 ?
    C24 C23 C22 . . 119.5(2) ?
    C24 C23 H23 . . 120.2 ?
    C22 C23 H23 . . 120.2 ?
    C23 C24 C25 . . 121.3(2) ?
    C23 C24 H24 . . 119.4 ?
    C25 C24 H24 . . 119.4 ?
    C20 C25 C24 . . 119.2(2) ?
    C20 C25 H25 . . 120.4 ?
    C24 C25 H25 . . 120.4 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O2 S1 O3 C8 . . . . 166.96(17) ?
    O1 S1 O3 C8 . . . . 38.48(19) ?
    C1 S1 O3 C8 . . . . -78.21(18) ?
    C18 N2 N3 C16 . . . . -8.4(2) ?
    C20 N2 N3 C16 . . . . -171.56(18) ?
    C18 N2 N3 C19 . . . . -150.7(2) ?
    C20 N2 N3 C19 . . . . 46.2(3) ?
    O2 S1 C1 C2 . . . . -125.3(2) ?
    O1 S1 C1 C2 . . . . 8.5(2) ?
    O3 S1 C1 C2 . . . . 125.0(2) ?
    O2 S1 C1 C6 . . . . 52.5(2) ?
    O1 S1 C1 C6 . . . . -173.7(2) ?
    O3 S1 C1 C6 . . . . -57.2(2) ?
    C6 C1 C2 C3 . . . . -1.7(4) ?
    S1 C1 C2 C3 . . . . 176.13(19) ?
    C1 C2 C3 C4 . . . . 0.3(4) ?
    C2 C3 C4 C5 . . . . 1.7(4) ?
    C2 C3 C4 C7 . . . . -177.7(3) ?
    C3 C4 C5 C6 . . . . -2.4(4) ?
    C7 C4 C5 C6 . . . . 177.1(3) ?
    C4 C5 C6 C1 . . . . 1.0(4) ?
    C2 C1 C6 C5 . . . . 1.1(4) ?
    S1 C1 C6 C5 . . . . -176.8(2) ?
    S1 O3 C8 C13 . . . . 83.7(2) ?
    S1 O3 C8 C9 . . . . -100.4(2) ?
    C13 C8 C9 C10 . . . . 1.0(4) ?
    O3 C8 C9 C10 . . . . -174.8(2) ?
    C8 C9 C10 C11 . . . . -0.3(4) ?
    C9 C10 C11 C12 . . . . -1.4(4) ?
    C10 C11 C12 C13 . . . . 2.3(3) ?
    C10 C11 C12 C14 . . . . -175.5(2) ?
    C9 C8 C13 C12 . . . . -0.1(3) ?
    O3 C8 C13 C12 . . . . 175.63(19) ?
    C11 C12 C13 C8 . . . . -1.6(3) ?
    C14 C12 C13 C8 . . . . 176.3(2) ?
    C17 N1 C14 C12 . . . . -174.40(19) ?
    C11 C12 C14 N1 . . . . 170.4(2) ?
    C13 C12 C14 N1 . . . . -7.4(3) ?
    N2 N3 C16 C17 . . . . 7.3(2) ?
    C19 N3 C16 C17 . . . . 147.0(2) ?
    N2 N3 C16 C15 . . . . -171.5(2) ?
    C19 N3 C16 C15 . . . . -31.8(3) ?
    N3 C16 C17 N1 . . . . 179.25(18) ?
    C15 C16 C17 N1 . . . . -2.1(4) ?
    N3 C16 C17 C18 . . . . -3.6(2) ?
    C15 C16 C17 C18 . . . . 175.1(2) ?
    C14 N1 C17 C16 . . . . -178.4(2) ?
    C14 N1 C17 C18 . . . . 5.1(3) ?
    N3 N2 C18 O4 . . . . -173.0(2) ?
    C20 N2 C18 O4 . . . . -11.0(4) ?
    N3 N2 C18 C17 . . . . 6.1(2) ?
    C20 N2 C18 C17 . . . . 168.1(2) ?
    C16 C17 C18 O4 . . . . 177.4(2) ?
    N1 C17 C18 O4 . . . . -5.7(4) ?
    C16 C17 C18 N2 . . . . -1.6(2) ?
    N1 C17 C18 N2 . . . . 175.3(2) ?
    C18 N2 C20 C25 . . . . -122.7(3) ?
    N3 N2 C20 C25 . . . . 37.5(3) ?
    C18 N2 C20 C21 . . . . 59.2(3) ?
    N3 N2 C20 C21 . . . . -140.6(2) ?
    C25 C20 C21 C22 . . . . 0.0(4) ?
    N2 C20 C21 C22 . . . . 178.2(2) ?
    C20 C21 C22 C23 . . . . -1.6(4) ?
    C21 C22 C23 C24 . . . . 1.4(4) ?
    C22 C23 C24 C25 . . . . 0.4(4) ?
    C21 C20 C25 C24 . . . . 1.8(4) ?
    N2 C20 C25 C24 . . . . -176.4(2) ?
    C23 C24 C25 C20 . . . . -2.0(4) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    C11 H11 O4 3_666 0.93 2.43 3.227(3) 143 yes
data_global
_journal_date_recd_electronic     2006-10-16
_journal_date_accepted     2006-10-19
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue     12
_journal_page_first     o5525
_journal_page_last     o5526
_journal_paper_category     EO
_journal_coeditor_code     IS2093
_publ_contact_author_name     "Chen, Xin"
_publ_contact_author_address
;
College of Sciences
Tianjin University of Science and Technology
Tianjin 300222
People's Republic of China
;
_publ_contact_author_email     chen_xin9999@163.com
_publ_contact_author_fax     '086(022)23001002'
_publ_contact_author_phone     '086(022)60270087'
_publ_section_title
;\
(E)-3-[(1,5-Dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-ylimino)\
methylene]phenyl 4-methylbenzenesulfonate
;
loop_
    _publ_author_name
    _publ_author_address
    "Chen, Xin"
;
College of Sciences
Tianjin University of Science and Technology
Tianjin 300222
People's Republic of China
;
    "Yu, Ming"
;
College of Sciences
Tianjin University of Science and Technology
Tianjin 300222
People's Republic of China
;
