##############################################################################
###                                                                        ###
###        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_global
_audit_creation_method
;
 PLATON <TABLE ACC> option    (version :: 210806)
 SHELXL97-2 & Manual Editing
;
_journal_date_recd_electronic     2007-02-22
_journal_date_accepted     2007-04-16
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      5
_journal_page_first     o2557
_journal_page_last     o2558
_journal_paper_category     EO
_journal_coeditor_code     EZ2071
_publ_contact_author_name
;
   Drs. A. Meetsma
;
_publ_contact_author_address
;
   Crystal Structure Center, Chemical Physics,
   Zernike Institute for Advanced Materials,
   University of Groningen,
   Nijenborgh 4,
   NL-9747 AG Groningen, The Netherlands.
;
_publ_contact_author_email     a.meetsma@rug.nl
_publ_contact_author_fax     '+31 50 3634441'
_publ_contact_author_phone     '+31 50 3634368'
_publ_section_title
;
3-(4-Bromophenyl)-2-ethylacrylic acid
;
loop_
    _publ_author_name
    _publ_author_address
    'Niaz Muhammed'
;
   Department of Chemistry,
   Quaid-i-Azam University,
   Islamabad 45320, Pakistan
;
    ' Zia-ur-Rehman'
;
   Department of Chemistry,
   Quaid-i-Azam University,
   Islamabad 45320, Pakistan
;
    'Saqib Ali'
;
   Department of Chemistry,
   Quaid-i-Azam University,
   Islamabad 45320, Pakistan
;
    'Meetsma, Auke'
;
    Crystal Structure Center, Chemical Physics,
    Zernike Institute for Advanced Materials,
    University of Groningen,
    Nijenborgh 4,
    NL-9747 AG Groningen, The Netherlands
;
data_I
_chemical_name_systematic
;
3-(4-Bromophenyl)-2-ethylacrylic acid
;
_chemical_name_common     ?
_chemical_formula_moiety     'C11 H11 Br O2'
_chemical_formula_sum     'C11 H11 Br O2'
_chemical_formula_structural     ?
_chemical_formula_iupac     'C11 H11 Br O2'
_chemical_formula_weight     255.11
_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_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 -x,1/2+y,1/2-z
    3 -x,-y,-z
    4 x,1/2-y,1/2+z
_cell_length_a     11.9803(9)
_cell_length_b     5.0008(4)
_cell_length_c     16.9860(10)
_cell_angle_alpha     90
_cell_angle_beta     101.8800(10)
_cell_angle_gamma     90
_cell_volume     995.85(12)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4668
_cell_measurement_theta_min     2.5
_cell_measurement_theta_max     29.7
_cell_measurement_temperature     100.0(10)
_cell_special_details
;
 The final unit cell was obtained from the xyz centroids of
   4668 reflections after integration using the SAINTPLUS
   software package (Bruker, 2000).
 Reduced cell calculations did not indicate any higher metric lattice symmetry
   and examination of the finalatomic coordinates of the structure did not
   yield extra symmetry elements (Spek, 1988; Le Page 1987, 1988)
;
_exptl_crystal_description     'block'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.49
_exptl_crystal_size_mid     0.39
_exptl_crystal_size_min     0.21
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.695
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     512
_exptl_absorpt_coefficient_mu     4.096
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2001)'
_exptl_absorpt_correction_T_min     0.164
_exptl_absorpt_correction_T_max     0.423
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     100.0(10)
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine focus sealed Siemens Mo tube '
_diffrn_radiation_monochromator     'parallel mounted graphite'
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     '66.06'
_diffrn_reflns_number     8570
_diffrn_reflns_av_R_equivalents     0.026
_diffrn_reflns_av_sigmaI/netI     0.028
_diffrn_reflns_theta_min     2.45
_diffrn_reflns_theta_max     28.27
_diffrn_reflns_theta_full     25.0
_diffrn_measured_fraction_theta_max     0.995
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -15
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -6
_diffrn_reflns_limit_k_max     6
_diffrn_reflns_limit_l_min     -21
_diffrn_reflns_limit_l_max     22
_diffrn_reflns_reduction_process
;
 Intensity data were corrected for Lorentz and polarization
  effects, decay and absorption and reduced to F~o~^2^
  using SAINTPLUS (Bruker, 2000) and SADABS (Sheldrick, 2001)
;
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    ? ? ?
_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     2461
_reflns_number_gt     2168
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.030
_refine_ls_R_factor_gt     0.026
_refine_ls_wR_factor_gt     0.065
_refine_ls_wR_factor_ref     0.067
_refine_ls_goodness_of_fit_ref     1.03
_refine_ls_restrained_S_all     1.03
_refine_ls_number_reflns     2461
_refine_ls_number_parameters     132
_refine_ls_number_restraints     0
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'calc w=1/[σ²(Fo²)+(0.035P)²+0.5488P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary     direct
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.73
_refine_diff_density_min     -0.47
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    Br Br -0.2901 2.4595 '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'
    C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SAINT-Plus (Bruker, 2000)'
_computing_data_reduction     'XPREP (Bruker, 2000)'
_computing_structure_solution
;
DIRDIF99 (Beurskens et al.,  1999)
;
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics
;
PLUTO (Meetsma, 2007) and PLATON (Spek, 2003)
;
_computing_publication_material     PLATON
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_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    Br Br 0.102930(10)
                     -0.00456(3) 0.116620(10)
                                            0.01790(10)
                                                      Uani . . 1.000
    O O1 0.48650(11) 1.2836(3) 0.40981(8) 0.0180(4) Uani . . 1.000
    O O2 0.39590(10) 1.3078(2) 0.51247(7) 0.0177(3) Uani . . 1.000
    C C1 0.17990(15) 0.5620(3) 0.29802(11) 0.0152(4) Uani . . 1.000
    C C2 0.12616(14) 0.3632(3) 0.24646(10) 0.0153(4) Uani . . 1.000
    C C3 0.17875(14) 0.2639(3) 0.18739(10) 0.0153(4) Uani . . 1.000
    C C4 0.28467(15) 0.3581(3) 0.17836(11) 0.0166(5) Uani . . 1.000
    C C5 0.33695(15) 0.5577(4) 0.22982(11) 0.0171(5) Uani . . 1.000
    C C6 0.28693(13) 0.6633(3) 0.29121(10) 0.0136(4) Uani . . 1.000
    C C7 0.34837(13) 0.8779(3) 0.34163(10) 0.0142(5) Uani . . 1.000
    C C8 0.33502(14) 0.9728(3) 0.41337(11) 0.0137(4) Uani . . 1.000
    C C9 0.25341(14) 0.8740(3) 0.46371(10) 0.0151(5) Uani . . 1.000
    C C10 0.14192(15) 1.0335(3) 0.44993(12) 0.0188(5) Uani . . 1.000
    C C11 0.40807(13) 1.2020(3) 0.44961(10) 0.0136(4) Uani . . 1.000
    H H1 0.14360 0.63037 0.33852 0.0183 Uiso . . 1.000
    H H2 0.05388 0.29637 0.25182 0.0183 Uiso . . 1.000
    H H4 0.32042 0.28747 0.13788 0.0199 Uiso . . 1.000
    H H5 0.40868 0.62513 0.22341 0.0205 Uiso . . 1.000
    H H7 0.40655 0.96284 0.32023 0.0170 Uiso . . 1.000
    H H9 0.29093 0.88527 0.52126 0.0181 Uiso . . 1.000
    H H9' 0.23562 0.68362 0.45088 0.0181 Uiso . . 1.000
    H H10 0.15885 1.22220 0.46264 0.0281 Uiso . . 1.000
    H H10' 0.09295 0.96348 0.48479 0.0281 Uiso . . 1.000
    H H10" 0.10262 1.01680 0.39354 0.0281 Uiso . . 1.000
    H H11 0.517(3) 1.414(7) 0.4302(19) 0.053(8) Uiso . . 1.000
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
    Br 0.02280(10)
                 0.01430(10)
                           0.01610(10)
                                     -0.00140(10)
                                                0.00260(10)
                                                          -0.00270(10)
    O1 0.0158(6) 0.0185(6) 0.0209(7) -0.0061(5) 0.0064(5) -0.0031(5)
    O2 0.0177(6) 0.0169(6) 0.0191(6) -0.0045(5) 0.0050(5) -0.0026(5)
    C1 0.0146(8) 0.0158(7) 0.0157(8) 0.0014(6) 0.0042(7) -0.0003(7)
    C2 0.0144(7) 0.0149(8) 0.0166(8) -0.0005(6) 0.0033(7) 0.0021(6)
    C3 0.0185(8) 0.0115(7) 0.0147(8) 0.0000(6) 0.0010(7) -0.0005(6)
    C4 0.0189(8) 0.0157(8) 0.0164(8) 0.0026(6) 0.0066(7) -0.0007(6)
    C5 0.0154(8) 0.0176(7) 0.0195(9) -0.0006(6) 0.0063(7) 0.0014(7)
    C6 0.0134(7) 0.0125(7) 0.0148(8) 0.0003(6) 0.0029(6) 0.0003(6)
    C7 0.0094(7) 0.0139(8) 0.0191(9) -0.0007(6) 0.0028(6) 0.0024(6)
    C8 0.0100(7) 0.0112(7) 0.0191(9) 0.0006(5) 0.0011(7) 0.0017(6)
    C9 0.0154(8) 0.0143(8) 0.0155(8) -0.0016(6) 0.0029(7) 0.0002(6)
    C10 0.0154(8) 0.0178(8) 0.0253(10) -0.0008(6) 0.0094(8) -0.0019(7)
    C11 0.0102(7) 0.0126(7) 0.0176(8) 0.0016(6) 0.0018(6) 0.0031(6)
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Br C3 . . 1.9034(16) yes
    O1 C11 . . 1.330(2) yes
    O2 C11 . . 1.227(2) yes
    O1 H11 . . 0.79(4) no
    C1 C2 . . 1.392(2) no
    C1 C6 . . 1.405(2) no
    C2 C3 . . 1.382(2) no
    C3 C4 . . 1.391(2) no
    C4 C5 . . 1.388(3) no
    C5 C6 . . 1.408(2) no
    C6 C7 . . 1.472(2) no
    C7 C8 . . 1.348(2) no
    C8 C11 . . 1.496(2) no
    C8 C9 . . 1.508(2) no
    C9 C10 . . 1.532(2) no
    C1 H1 . . 0.9500 no
    C2 H2 . . 0.9500 no
    C4 H4 . . 0.9500 no
    C5 H5 . . 0.9500 no
    C7 H7 . . 0.9500 no
    C9 H9 . . 0.9900 no
    C9 H9' . . 0.9900 no
    C10 H10 . . 0.9800 no
    C10 H10' . . 0.9800 no
    C10 H10" . . 0.9800 no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    Br C1 3.7246(18) . 1_545 no
    Br C6 3.7042(17) . 1_545 no
    Br C10 3.7221(18) . 2_535 no
    Br H10 3.1600 . 4_564 no
    Br H10' 3.1900 . 4_554 no
    O1 C6 3.376(2) . 1_565 no
    O1 O2 2.6716(18) . 3_686 no
    O2 C11 3.3641(19) . 3_686 no
    O2 C9 3.3219(19) . 1_565 no
    O2 O1 2.6715(18) . 3_686 no
    O2 C10 3.307(2) . . no
    O1 H5 2.9100 . 2_655 no
    O1 H7 2.2800 . . no
    O1 H9 2.8100 . 3_676 no
    O2 H10 2.8200 . . no
    O2 H9 2.4800 . . no
    O2 H9' 2.7400 . 1_565 no
    O2 H11 1.89(3) . 3_686 no
    O2 H4 2.5200 . 4_565 no
    C1 Br 3.7246(18) . 1_565 no
    C1 C9 3.180(2) . . no
    C1 C10 3.593(2) . . no
    C3 C6 3.587(2) . 1_545 no
    C3 C7 3.539(2) . 1_545 no
    C6 Br 3.7042(17) . 1_565 no
    C6 O1 3.376(2) . 1_545 no
    C6 C3 3.587(2) . 1_565 no
    C7 C3 3.539(2) . 1_565 no
    C8 C11 3.564(2) . 3_676 no
    C9 C1 3.180(2) . . no
    C9 O2 3.3219(19) . 1_545 no
    C10 C1 3.593(2) . . no
    C10 O2 3.307(2) . . no
    C10 Br 3.7221(18) . 2_565 no
    C11 C11 3.211(2) . 3_676 no
    C11 O2 3.3641(19) . 3_686 no
    C11 C8 3.564(2) . 3_676 no
    C1 H10" 3.0500 . . no
    C1 H2 2.9900 . 2_555 no
    C1 H9' 2.6200 . . no
    C2 H2 3.0600 . 2_555 no
    C4 H9 2.9800 . 4_564 no
    C6 H9' 2.9000 . . no
    C8 H1 2.9300 . . no
    C9 H1 2.5700 . . no
    C10 H1 2.7700 . . no
    C11 H10 3.0400 . . no
    C11 H11 2.81(3) . 3_686 no
    H1 C8 2.9300 . . no
    H1 C9 2.5700 . . no
    H1 C10 2.7700 . . no
    H1 H9' 2.0200 . . no
    H1 H10" 2.2400 . . no
    H2 C1 2.9900 . 2_545 no
    H2 C2 3.0600 . 2_545 no
    H4 O2 2.5200 . 4_564 no
    H4 H9 2.5400 . 4_564 no
    H5 H7 2.3600 . . no
    H5 O1 2.9100 . 2_645 no
    H7 O1 2.2800 . . no
    H7 H5 2.3600 . . no
    H9 O2 2.4800 . . no
    H9 O1 2.8100 . 3_676 no
    H9 C4 2.9800 . 4_565 no
    H9 H4 2.5400 . 4_565 no
    H9' O2 2.7400 . 1_545 no
    H9' C1 2.6200 . . no
    H9' C6 2.9000 . . no
    H9' H1 2.0200 . . no
    H9' H10 2.5100 . 1_545 no
    H10 O2 2.8200 . . no
    H10 C11 3.0400 . . no
    H10 H9' 2.5100 . 1_565 no
    H10 Br 3.1600 . 4_565 no
    H10' H10' 2.4200 . 3_576 no
    H10' Br 3.1900 . 4_555 no
    H10" C1 3.0500 . . no
    H10" H1 2.2400 . . no
    H11 O2 1.89(3) . 3_686 no
    H11 C11 2.81(3) . 3_686 no
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C11 O1 H11 . . . 110(2) no
    C2 C1 C6 . . . 121.15(16) no
    C1 C2 C3 . . . 119.50(16) no
    Br C3 C2 . . . 118.83(12) yes
    C2 C3 C4 . . . 121.38(15) no
    Br C3 C4 . . . 119.78(12) yes
    C3 C4 C5 . . . 118.52(16) no
    C4 C5 C6 . . . 122.03(17) no
    C1 C6 C5 . . . 117.41(15) no
    C5 C6 C7 . . . 117.79(15) no
    C1 C6 C7 . . . 124.77(15) no
    C6 C7 C8 . . . 130.13(15) no
    C7 C8 C11 . . . 118.28(15) no
    C9 C8 C11 . . . 114.23(14) no
    C7 C8 C9 . . . 127.49(15) no
    C8 C9 C10 . . . 112.92(13) no
    O1 C11 C8 . . . 116.16(14) yes
    O2 C11 C8 . . . 121.63(15) yes
    O1 C11 O2 . . . 122.22(15) yes
    C2 C1 H1 . . . 119.00 no
    C6 C1 H1 . . . 119.00 no
    C1 C2 H2 . . . 120.00 no
    C3 C2 H2 . . . 120.00 no
    C3 C4 H4 . . . 121.00 no
    C5 C4 H4 . . . 121.00 no
    C4 C5 H5 . . . 119.00 no
    C6 C5 H5 . . . 119.00 no
    C6 C7 H7 . . . 115.00 no
    C8 C7 H7 . . . 115.00 no
    C8 C9 H9 . . . 109.00 no
    C8 C9 H9' . . . 109.00 no
    C10 C9 H9 . . . 109.00 no
    C10 C9 H9' . . . 109.00 no
    H9 C9 H9' . . . 108.00 no
    C9 C10 H10 . . . 109.00 no
    C9 C10 H10' . . . 109.00 no
    C9 C10 H10" . . . 109.00 no
    H10 C10 H10' . . . 109.00 no
    H10 C10 H10" . . . 109.00 no
    H10' C10 H10" . . . 109.00 no
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(2) no
    C2 C1 C6 C5 . . . . 0.6(2) no
    C2 C1 C6 C7 . . . . 178.30(15) no
    C1 C2 C3 Br . . . . -179.19(12) no
    C1 C2 C3 C4 . . . . 0.1(2) no
    Br C3 C4 C5 . . . . 178.74(13) no
    C2 C3 C4 C5 . . . . -0.6(2) no
    C3 C4 C5 C6 . . . . 1.1(3) no
    C4 C5 C6 C1 . . . . -1.1(3) no
    C4 C5 C6 C7 . . . . -178.93(16) no
    C1 C6 C7 C8 . . . . 18.6(3) no
    C5 C6 C7 C8 . . . . -163.67(18) no
    C6 C7 C8 C9 . . . . 2.3(3) no
    C6 C7 C8 C11 . . . . -177.88(15) no
    C7 C8 C9 C10 . . . . -95.5(2) no
    C11 C8 C9 C10 . . . . 84.67(18) no
    C7 C8 C11 O1 . . . . -4.2(2) no
    C7 C8 C11 O2 . . . . 175.82(15) no
    C9 C8 C11 O1 . . . . 175.65(14) no
    C9 C8 C11 O2 . . . . -4.4(2) no
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
    O1 H11 O2 3_686 0.79(4) 1.89(3) 2.6716(18) 172(3) yes
    C4 H4 O2 4_564 0.95 2.52 3.457(2) 167 yes
    C7 H7 O1 . 0.95 2.28 2.722(2) 107 yes
