2-(Benzenesulfonyl)-1-(4-bromophenyl)ethyne
Xiu-rong Hu; Jian-Ming Gu; Mao-Sheng Xu; Acta Crystallographica Section E 60 (2004) o1224–o1225; doi:10.1107/S160053680401462X

data_2203892
_publ_section_title
;
 2-(Benzenesulfonyl)-1-(4-bromophenyl)ethyne
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1224
_journal_page_last               o1225
_journal_paper_doi               10.1107/S160053680401462X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C14 H9 Br O2 S'
_chemical_formula_moiety         'C14 H9 Br O2 S'
_chemical_formula_sum            'C14 H9 Br O2 S'
_chemical_formula_weight         321.19
_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                 90.7480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8032(3)
_cell_length_b                   21.1610(10)
_cell_length_c                   10.6863(5)
_cell_measurement_reflns_used    7173
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.9
_cell_volume                     1312.18(11)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9968
_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  0.055
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12268
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.290
_exptl_absorpt_correction_T_max  0.338
_exptl_absorpt_correction_T_min  0.194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             640.00
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.35
_refine_ls_extinction_coef       73(9)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1509
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0005Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                1509
_reflns_number_total             3001
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            dn6143.cif
_cod_data_source_block           I
_cod_original_cell_volume        1312.20(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2203892