(<i>S</i>)-1,1-Dimethyl-<i>N</i>-[(<i>S</i>)-1-phenyl-3-(phenylsulfonyl)but-3-enyl]ethane-2-sulfinamide
Dan Zhan; Zuo-An Xiao; Hua-Jun Liu; Xiao-Peng Shi; Acta Crystallographica Section E 63 (2007) o4221–o4221; doi:10.1107/S160053680704737X

data_2216039
_publ_section_title
(<i>S</i>)-1,1-Dimethyl-<i>N</i>-[(<i>S</i>)-1-phenyl-3-(phenylsulfonyl)but-3-enyl]ethane-2-sulfinamide
_journal_coeditor_code           LH2512
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4221
_journal_page_last               o4221
_journal_paper_doi               10.1107/S160053680704737X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H25 N O3 S2'
_chemical_formula_moiety         'C20 H25 N O3 S2'
_chemical_formula_sum            'C20 H25 N O3 S2'
_chemical_formula_weight         391.53
_chemical_name_systematic
;
(S)-1,1-Dimethyl-N-[(S)-1-phenyl-3-(phenylsulfonyl)but-3-enyl]ethane-2-
sulfinamide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6163(13)
_cell_length_b                   10.9054(13)
_cell_length_c                   17.542(2)
_cell_measurement_reflns_used    2471
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      2.23
_cell_volume                     2030.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.1279
_diffrn_reflns_av_sigmaI/netI    0.1167
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12058
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.389
_refine_ls_abs_structure_details 'Flack (1983), with 1895 Friedel pairs'
_refine_ls_abs_structure_Flack   0.15(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4417
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0643P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                2616
_reflns_number_total             4417
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2512.cif
_cod_data_source_block           I
_cod_database_code               2216039
_cod_database_fobs_code          2216039