(2<i>R</i>,4<i>R</i>)-(4-Iodo-5,5-dimethyl-2-hexylsulfonyl)benzene
Guido J. Reiß; Marek Masnyk; Acta Crystallographica Section E 57 (2001) o961–o963; doi:10.1107/S1600536801015070

data_2200767
_publ_section_title
;
 (2<i>R</i>,4<i>R</i>)-(4-Iodo-5,5-dimethyl-2-hexylsulfonyl)benzene
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o961
_journal_page_last               o963
_journal_paper_doi               10.1107/S1600536801015070
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C14 H21 I O2 S'
_chemical_formula_moiety         'C14 H21 I O2 S'
_chemical_formula_sum            'C14 H21 I O2 S'
_chemical_formula_weight         380.27
_chemical_name_systematic
;
(2R,4R)-(4-Iodo-5,5-dimethyl-2-hexylsulfonyl)benzene
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.919(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1329(8)
_cell_length_b                   14.3524(13)
_cell_length_c                   9.4381(10)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      6.99
_cell_volume                     806.37(16)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0119
_diffrn_reflns_av_sigmaI/netI    .0222
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3964
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.109
_exptl_absorpt_correction_T_max  .623
_exptl_absorpt_correction_T_min  .459
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(Stoe & Cie, 1996)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             380
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .30
_refine_diff_density_max         .928
_refine_diff_density_min         -.730
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .01(2)
_refine_ls_extinction_coef       .0178(10)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3189
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          .0460
_refine_ls_R_factor_gt           .0350
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.01P)^2^+0.6P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0656
_reflns_number_gt                2659
_reflns_number_total             3189
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6047.cif
_cod_data_source_block           3b
_cod_original_cell_volume        806.36(15)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2200767
_cod_database_fobs_code          2200767