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###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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/  #
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#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2006-03-05
_journal_date_accepted     2006-04-03
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      5
_journal_page_first     o1770
_journal_page_last     o1771
_journal_paper_category     EO
_journal_coeditor_code     WK2007
_publ_contact_author_name     'Prof. Lu Yang'
_publ_contact_author_address
; Institute of Materia Medica
  Chinese Academy of Medical Sciences
  and Peking Union Medical College
  1 Xiannong tan street, Beijing 100050
  People's Republic of China
;
_publ_contact_author_email     luy@imm.ac.cn
_publ_contact_author_fax     '86 10 6316 5212'
_publ_contact_author_phone     '86 10 6316 5212'
_publ_section_title
;
2,7-Diacetylxanthene
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Li, Wu' .
;
Institute of Materia Medica
Chinese Academy of Medical Sciences and Peking Union Medical College
1 Xiannong tan street
Beijing 100050
People's Republic of China
;
    'Ai-Lin, Liu' .
;
Institute of Materia Medica
Chinese Academy of Medical Sciences and Peking Union Medical College
1 Xiannong tan street
Beijing 100050
People's Republic of China
;
    'Yang, Lu' .
;
Institute of Materia Medica
Chinese Academy of Medical Sciences and Peking Union Medical College
1 Xiannong tan street
Beijing 100050
People's Republic of China
;
    'Guan-Hua, Du' .
;
Institute of Materia Medica
Chinese Academy of Medical Sciences and Peking Union Medical College
1 Xiannong tan street
Beijing 100050
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
2,7-diacetylxanthene
;
_chemical_name_common     ?
_chemical_formula_moiety     'C17 H14 O3'
_chemical_formula_sum     'C17 H14 O3'
_chemical_formula_iupac     'C17 H14 O3'
_chemical_formula_weight     266.28
_chemical_melting_point     ?
_symmetry_cell_setting     'orthorhombic'
_symmetry_space_group_name_H-M     'C m c 21'
_symmetry_space_group_name_Hall     'C 2c -2'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z+1/2'
    'x, -y, z+1/2'
    '-x, y, z'
    'x+1/2, y+1/2, z'
    '-x+1/2, -y+1/2, z+1/2'
    'x+1/2, -y+1/2, z+1/2'
    '-x+1/2, y+1/2, z'
_cell_length_a     29.875(6)
_cell_length_b     6.0270(12)
_cell_length_c     7.2560(15)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1306.5(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     1899
_cell_measurement_theta_min     2.73
_cell_measurement_theta_max     27.27
_cell_measurement_temperature     296.0(10)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'pale yellow'
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.354
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     560
_exptl_absorpt_coefficient_mu     0.092
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
;
_diffrn_ambient_temperature     296.0(10)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'rotating anode'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'MAC DIP 2030K'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     0
_diffrn_reflns_number     1899
_diffrn_reflns_av_R_equivalents     0.0226
_diffrn_reflns_av_sigmaI/netI     0.0214
_diffrn_reflns_theta_min     2.73
_diffrn_reflns_theta_max     27.27
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.968
_diffrn_measured_fraction_theta_full     0.977
_diffrn_reflns_limit_h_min     -37
_diffrn_reflns_limit_h_max     38
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     7
_diffrn_reflns_limit_l_min     -9
_diffrn_reflns_limit_l_max     9
_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 > 2sigma(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     785
_reflns_number_gt     782
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0499
_refine_ls_R_factor_gt     0.0479
_refine_ls_wR_factor_gt     0.1258
_refine_ls_wR_factor_ref     0.1281
_refine_ls_goodness_of_fit_ref     1.110
_refine_ls_restrained_S_all     1.109
_refine_ls_number_reflns     785
_refine_ls_number_parameters     95
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0667P)²+0.4024P] 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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.111
_refine_diff_density_min     -0.113
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef     0.010(3)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement     'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction     'SCALEPACK'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics
                               'ORTEPII (Johnson, 1976) and PLATON (Spek, 2003)'
_computing_publication_material     'SHELXL97'
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
    O O1 0.17114(5) -0.1266(3) 0.1160(5) 0.0832(8) Uani d . 1 . .
    O O2 0.0000 0.4390(3) -0.1025(3) 0.0520(6) Uani d S 1 . .
    C C1 0.12308(6) 0.1729(3) 0.0456(3) 0.0502(6) Uani d . 1 . .
    C C2 0.11922(7) 0.3845(3) -0.0292(3) 0.0548(6) Uani d . 1 . .
    H H2B 0.1447 0.4704 -0.0472 0.066 Uiso calc R 1 . .
    C C3 0.07776(7) 0.4680(3) -0.0768(3) 0.0520(6) Uani d . 1 . .
    H H3A 0.0754 0.6091 -0.1277 0.062 Uiso calc R 1 . .
    C C4 0.03987(6) 0.3413(3) -0.0487(3) 0.0457(5) Uani d . 1 . .
    C C5 0.04197(6) 0.1272(3) 0.0262(3) 0.0452(5) Uani d . 1 . .
    C C6 0.08396(6) 0.0465(3) 0.0721(3) 0.0478(5) Uani d . 1 . .
    H H6A 0.0864 -0.0952 0.1219 0.057 Uiso calc R 1 . .
    C C7 0.16732(7) 0.0715(4) 0.0911(4) 0.0617(7) Uani d . 1 . .
    C C8 0.20751(8) 0.2214(5) 0.1045(7) 0.0952(12) Uani d . 1 . .
    H H8A 0.2337 0.1342 0.1304 0.143 Uiso calc R 1 . .
    H H8B 0.2030 0.3270 0.2017 0.143 Uiso calc R 1 . .
    H H8C 0.2115 0.2984 -0.0102 0.143 Uiso calc R 1 . .
    C C9 0.0000 -0.0111(5) 0.0458(5) 0.0518(7) Uani d S 1 . .
    H H9A 0.0000 -0.0826 0.1656 0.062 Uiso calc SR 1 . .
    H H9B 0.0000 -0.1264 -0.0475 0.062 Uiso calc SR 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    O1 0.0560(9) 0.0665(12) 0.1270(19) 0.0072(7) 0.0005(11) 0.0135(11)
    O2 0.0536(11) 0.0395(10) 0.0630(15) 0.000 0.000 0.0093(9)
    C1 0.0451(9) 0.0520(10) 0.0535(13) -0.0023(7) 0.0033(8) -0.0054(10)
    C2 0.0536(11) 0.0511(11) 0.0597(13) -0.0108(8) 0.0074(10) -0.0019(10)
    C3 0.0607(11) 0.0400(9) 0.0554(12) -0.0053(8) 0.0045(9) 0.0024(8)
    C4 0.0493(10) 0.0395(9) 0.0484(12) 0.0005(6) 0.0028(8) 0.0001(9)
    C5 0.0481(10) 0.0379(9) 0.0495(12) -0.0022(6) 0.0023(7) -0.0009(8)
    C6 0.0467(9) 0.0435(9) 0.0533(12) -0.0003(7) 0.0031(8) 0.0003(8)
    C7 0.0476(10) 0.0641(13) 0.0736(15) -0.0015(9) 0.0054(10) 0.0010(12)
    C8 0.0486(12) 0.085(2) 0.153(3) -0.0077(11) -0.0061(17) -0.003(2)
    C9 0.0435(13) 0.0400(12) 0.0720(19) 0.000 0.000 0.0099(13)
_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
    O1 C7 . 1.213(3) ?
    O2 C4 . 1.385(2) ?
    O2 C4 4 1.385(2) ?
    C1 C2 . 1.391(3) ?
    C1 C6 . 1.408(2) ?
    C1 C7 . 1.493(3) ?
    C2 C3 . 1.381(3) ?
    C2 H2B . 0.9300 ?
    C3 C4 . 1.381(3) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.401(3) ?
    C5 C6 . 1.386(3) ?
    C5 C9 . 1.512(2) ?
    C6 H6A . 0.9300 ?
    C7 C8 . 1.506(3) ?
    C8 H8A . 0.9600 ?
    C8 H8B . 0.9600 ?
    C8 H8C . 0.9600 ?
    C9 C5 4 1.512(2) ?
    C9 H9A . 0.9700 ?
    C9 H9B . 0.9700 ?
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
    C4 O2 C4 . 4 118.6(2) yes
    C2 C1 C6 . . 118.72(18) ?
    C2 C1 C7 . . 122.35(18) ?
    C6 C1 C7 . . 118.87(19) ?
    C3 C2 C1 . . 120.41(18) ?
    C3 C2 H2B . . 119.8 ?
    C1 C2 H2B . . 119.8 ?
    C2 C3 C4 . . 119.79(18) ?
    C2 C3 H3A . . 120.1 ?
    C4 C3 H3A . . 120.1 ?
    C3 C4 O2 . . 115.35(17) ?
    C3 C4 C5 . . 122.01(17) ?
    O2 C4 C5 . . 122.64(16) ?
    C6 C5 C4 . . 117.19(16) ?
    C6 C5 C9 . . 122.28(18) ?
    C4 C5 C9 . . 120.46(17) ?
    C5 C6 C1 . . 121.88(18) ?
    C5 C6 H6A . . 119.1 ?
    C1 C6 H6A . . 119.1 ?
    O1 C7 C1 . . 121.3(2) ?
    O1 C7 C8 . . 120.4(2) ?
    C1 C7 C8 . . 118.3(2) ?
    C7 C8 H8A . . 109.5 ?
    C7 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    C7 C8 H8C . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 109.5 ?
    C5 C9 C5 . 4 112.0(2) yes
    C5 C9 H9A . . 109.2 ?
    C5 C9 H9A 4 . 109.2 ?
    C5 C9 H9B . . 109.2 ?
    C5 C9 H9B 4 . 109.2 ?
    H9A C9 H9B . . 107.9 ?
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
    C6 C1 C2 C3 . . . . -0.2(3) ?
    C7 C1 C2 C3 . . . . 177.1(2) ?
    C1 C2 C3 C4 . . . . 0.5(3) ?
    C2 C3 C4 O2 . . . . -179.4(2) ?
    C2 C3 C4 C5 . . . . -0.5(3) ?
    C4 O2 C4 C3 4 . . . -168.35(15) yes
    C4 O2 C4 C5 4 . . . 12.8(4) yes
    C3 C4 C5 C6 . . . . 0.2(3) yes
    O2 C4 C5 C6 . . . . 179.0(2) yes
    C3 C4 C5 C9 . . . . -176.8(3) yes
    O2 C4 C5 C9 . . . . 2.0(3) yes
    C4 C5 C6 C1 . . . . 0.1(3) ?
    C9 C5 C6 C1 . . . . 177.1(2) ?
    C2 C1 C6 C5 . . . . -0.1(3) ?
    C7 C1 C6 C5 . . . . -177.5(2) ?
    C2 C1 C7 O1 . . . . -163.1(3) ?
    C6 C1 C7 O1 . . . . 14.2(4) ?
    C2 C1 C7 C8 . . . . 16.5(4) ?
    C6 C1 C7 C8 . . . . -166.1(3) ?
    C6 C5 C9 C5 . . . 4 167.84(16) yes
    C4 C5 C9 C5 . . . 4 -15.3(4) yes
