2-(4-Methylphenylsulfonyl)-1,3-diphenylprop-2-en-1-one
Jian-Ming Gu; Xiu-Rong Hu; Wei-Ming Xu; Acta Crystallographica Section E 61 (2005) o2183–o2184; doi:10.1107/S1600536805018684

data_2206256
_publ_section_title
;
 2-(4-Methylphenylsulfonyl)-1,3-diphenylprop-2-en-1-one
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2183
_journal_page_last               o2184
_journal_paper_doi               10.1107/S1600536805018684
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C22 H18 O3 S'
_chemical_formula_moiety         'C22 H18 O3 S'
_chemical_formula_sum            'C22 H18 O3 S'
_chemical_formula_weight         362.44
_chemical_name_systematic
;
2-(4-Methylphenylsulfonyl)-1,3-diphenylprop-2-en-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.9198(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6890(4)
_cell_length_b                   8.2386(2)
_cell_length_c                   16.7066(5)
_cell_measurement_reflns_used    12090
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.5
_cell_volume                     1881.69(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin <i>et al.</i>, 1996)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18258
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.42
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       12E1(4)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4116
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0024Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                3067
_reflns_number_total             4301
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6534.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206256
_cod_database_fobs_code          2206256