<i>N</i>-[(1<i>S</i>,2<i>S</i>,3<i>R</i>)-2-Bromo-3-(<i>tert</i>-butyldiphenylsiloxy)-1-phenyl-4-(phenylsulfinyl)butyl]benzenesulfonamide
K. Ravikumar; G. Y. S. K. Swamy; Sadagopan Raghavan; Ch. Naveen Kumar; Acta Crystallographica Section E 60 (2004) o1880–o1882; doi:10.1107/S1600536804023694

data_2204280
_publ_section_title
<i>N</i>-[(1<i>S</i>,2<i>S</i>,3<i>R</i>)-2-Bromo-3-(<i>tert</i>-butyldiphenylsiloxy)-1-phenyl-4-(phenylsulfinyl)butyl]benzenesulfonamide
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1880
_journal_page_last               o1882
_journal_paper_doi               10.1107/S1600536804023694
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C39 H42 Br N O4 S2 Si'
_chemical_formula_moiety         'C39 H42 Br N O4 S2 Si'
_chemical_formula_sum            'C39 H42 Br N O4 S2 Si'
_chemical_formula_weight         760.86
_chemical_name_systematic
;
N-[(1S,2S,3R)-3-(tert-Butyldiphenylsiloxy)-2-bromo-1-phenyl-4-
(phenylsulfinyl)butyl]benzenesulfonamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.2630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.0567(11)
_cell_length_b                   8.2412(5)
_cell_length_c                   23.8154
_cell_measurement_reflns_used    3196
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.61
_cell_measurement_theta_min      2.61
_cell_volume                     3935.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device       'Bruker SMART APEX'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24266
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         9091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          <0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.072P)^2^+0.603P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                5188
_reflns_number_total             9091
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6527.cif
_cod_data_source_block           I
_cod_original_cell_volume        3935.5(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204280
_cod_database_fobs_code          2204280