(1<i>R</i>,2<i>S</i>)-3-Methyl-2-(<i>p</i>-methylphenylsulfonylamino)-1-phenylbutan-1-ol
Li, Xingshu; Jia, Xian; Zhou, Zhongyuan; Acta Crystallographica Section E 58 (2002) o232–o234; doi:10.1107/S1600536802002222

data_2200883
_publ_section_title
(1<i>R</i>,2<i>S</i>)-3-Methyl-2-(<i>p</i>-methylphenylsulfonylamino)-1-phenylbutan-1-ol
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o232
_journal_page_last               o234
_journal_paper_doi               10.1107/S1600536802002222
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C18 H23 N O3 S'
_chemical_formula_moiety         'C18 H23 N O3 S'
_chemical_formula_sum            'C18 H23 N O3 S'
_chemical_formula_weight         333.43
_chemical_name_systematic
;
(1R,2S)-3-Methyl-2-(p-methylphenylsulfonylamino)-1-phenylbutan-1-ol
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7407(6)
_cell_length_b                   13.0939(14)
_cell_length_c                   22.846(2)
_cell_measurement_reflns_used    3782
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     1717.3(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction        'SHELXTL (Bruker, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_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     .71073
_diffrn_reflns_av_R_equivalents  .063
_diffrn_reflns_av_sigmaI/netI    .0951
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11860
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .203
_exptl_absorpt_correction_T_max  .976
_exptl_absorpt_correction_T_min  .953
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .12
_refine_diff_density_max         .22
_refine_diff_density_min         -.31
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .06(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .89
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .89
_refine_ls_R_factor_all          .094
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.03P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .078
_refine_ls_wR_factor_ref         .089
_reflns_number_gt                2225
_reflns_number_total             3952
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6097.cif
_cod_data_source_block           I
_cod_database_code               2200883