(2<i>SR</i>,4<i>RS</i>)-(4-Iodo-5,5-dimethyl-2-hexylsulfonyl)benzene
Guido J. Reiß; Marek Masnyk; Acta Crystallographica Section E 57 (2001) o959–o960; doi:10.1107/S1600536801015069

data_2200766
_publ_section_title
;
 (2<i>SR</i>,4<i>RS</i>)-(4-Iodo-5,5-dimethyl-2-hexylsulfonyl)benzene
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o959
_journal_page_last               o960
_journal_paper_doi               10.1107/S1600536801015069
_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_melting_point          347.1(10)
_chemical_name_systematic
;
(2SR,4RS)-(4-Iodo-5,5-dimethyl-2-hexylsulfonyl)benzene
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.6427(14)
_cell_length_b                   11.035(2)
_cell_length_c                   37.950(5)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.81
_cell_measurement_theta_min      7.72
_cell_volume                     3200.6(9)
_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 .997
_diffrn_measured_fraction_theta_max .997
_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_sigmaI/netI    .0275
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2815
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.125
_exptl_absorpt_correction_T_max  .3623
_exptl_absorpt_correction_T_min  .2148
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(Stoe & Cie, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          .90
_exptl_crystal_size_mid          .80
_exptl_crystal_size_min          .57
_refine_diff_density_max         .548
_refine_diff_density_min         -.550
_refine_ls_extinction_coef       .00258(8)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          .0722
_refine_ls_R_factor_gt           .0374
_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^)+(0.012P)^2^+9.000P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0686
_reflns_number_gt                1891
_reflns_number_total             2815
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6046.cif
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '73-75 \%C' was changed to
'347.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '73-75 \%C' was changed to
'347.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was
estimated.

'_geom_torsion_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3200.6(10)
_cod_database_code               2200766
_cod_database_fobs_code          2200766