2-(4-Hydroxyphenylsulfonyl)phenol
Sato, Kazuyuki; Shima, Hideki; Mizuguchi, Jin; Acta Crystallographica Section E 65 (2009) o391–; doi:10.1107/S160053680900258X

data_2220702
_publ_section_title
;
 2-(4-Hydroxyphenylsulfonyl)phenol
;
_journal_coeditor_code           BH2215
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o391
_journal_paper_doi               10.1107/S160053680900258X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H10 O4 S'
_chemical_formula_moiety         'C12 H10 O4 S'
_chemical_formula_sum            'C12 H10 O4 S'
_chemical_formula_weight         250.27
_chemical_name_systematic
;
2-(4-Hydroxyphenylsulfonyl)phenol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.8147(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.9525(2)
_cell_length_b                   14.4404(3)
_cell_length_c                   7.03610(10)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.1
_cell_volume                     1110.35(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      93.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.154
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9436
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_exptl_absorpt_coefficient_mu    2.619
_exptl_absorpt_correction_T_max  0.468
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520.00
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.66
_refine_ls_extinction_coef       0.0078(10)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    0
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1998
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.078P)^2^+1.2611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1615
_reflns_number_gt                1830
_reflns_number_total             1998
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            bh2215.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220702
_cod_database_fobs_code          2220702