(<i>S</i>)-<i>N</i>-[(1<i>S</i>,2<i>S</i>)-2-Benzylamino-1-(4-hydroxyphenyl)-3-methylbutyl]-1,1-dimethylethane-2-sulfinamide
Shen, Chun; Acta Crystallographica Section E 64 (2008) o2082–; doi:10.1107/S1600536808031073

data_2219798
_publ_section_title
(<i>S</i>)-<i>N</i>-[(1<i>S</i>,2<i>S</i>)-2-Benzylamino-1-(4-hydroxyphenyl)-3-methylbutyl]-1,1-dimethylethane-2-sulfinamide
_journal_coeditor_code           BV2109
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2082
_journal_paper_doi               10.1107/S1600536808031073
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C22 H32 N2 O2 S'
_chemical_formula_moiety         'C22 H32 N2 O2 S'
_chemical_formula_sum            'C22 H32 N2 O2 S'
_chemical_formula_weight         388.56
_chemical_name_systematic
;
(<i>S</i>)-<i>N</i>-[(1<i>S</i>,2<i>S</i>)-2-Benzylamino-1-(4-hydroxyphenyl)-
3-methylbutyl]-1,1-dimethylethane-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                   9.7503(9)
_cell_length_b                   12.1068(11)
_cell_length_c                   19.6292(18)
_cell_measurement_reflns_used    2613
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.001
_cell_measurement_theta_min      4.665
_cell_volume                     2317.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13756
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.398
_exptl_crystal_size_min          0.287
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.164
_refine_ls_abs_structure_details 'Flack (1983), with 2249 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         5016
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0628P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                2765
_reflns_number_total             5016
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2109.cif
_cod_data_source_block           I
_cod_database_code               2219798
_cod_database_fobs_code          2219798