(<i>R</i>)-1-Iodo-1-phenyl-2-(<i>p</i>-tolylsulfonyl)ethene
Xiu-Rong Hu; Wei-Ming Xu; Jian-Ming Gu; Acta Crystallographica Section E 60 (2004) o1427–o1428; doi:10.1107/S1600536804018148

data_2204021
_publ_section_title
;
 (<i>R</i>)-1-Iodo-1-phenyl-2-(<i>p</i>-tolylsulfonyl)ethene
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1427
_journal_page_last               o1428
_journal_paper_doi               10.1107/S1600536804018148
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C15 H13 I O2 S'
_chemical_formula_moiety         'C15 H13 I O2 S'
_chemical_formula_sum            'C15 H13 I O2 S'
_chemical_formula_weight         384.23
_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                 95.6850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0171(3)
_cell_length_b                   12.3697(4)
_cell_length_c                   15.0866(5)
_cell_measurement_reflns_used    10732
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.1
_cell_volume                     1488.77(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 et al., 1996)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9986
_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       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14526
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.41
_exptl_absorpt_coefficient_mu    2.287
_exptl_absorpt_correction_T_max  0.565
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             752.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2771
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0009Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                2771
_reflns_number_total             3396
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            dn6154.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2204021
_cod_database_fobs_code          2204021