Bis{(<i>R</i>)-<i>N</i>-[(<i>R</i>)-2-benzyloxy-1-(4-<i>tert</i>-butylphenyl)ethyl]-2-methylpropane-2-sulfinamide} monohydrate
Humes, Charlotte L.; Banker, Tyler J.; Dorn, Stephanie C. M.; Shanahan, James P.; Brennessel, William W.; Weix, Daniel J.; Acta Crystallographica Section E 70 (2014) o405–o406; doi:10.1107/S1600536814004589

data_2239210
_publ_section_title
;
 Bis{(<i>R</i>)-<i>N</i>-[(<i>R</i>)-2-benzyloxy-1-(4-<i>tert</i>-butylphenyl)ethyl]-2-methylpropane-2-sulfinamide}
 monohydrate
;
_journal_coeditor_code           GK2604
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o405
_journal_page_last               o406
_journal_paper_doi               10.1107/S1600536814004589
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '2C23 H33 N O2 S, H2 O'
_chemical_formula_moiety         'C23 H33 N O2 S, 0.5(H2 O)'
_chemical_formula_sum            'C23 H34 N O2.5 S'
_chemical_formula_weight         396.57
_chemical_name_common            weixch01
_chemical_name_systematic
'Bis{(<i>R</i>)-<i>N</i>-[(<i>R</i>)-2-benzyloxy-1-(4-<i>tert</i>-butylphenyl)ethyl]-2-methylpropane-2-sulfinamide} monohydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.2220(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.5717(17)
_cell_length_b                   6.1097(5)
_cell_length_c                   17.0838(14)
_cell_measurement_reflns_used    4053
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      37.87
_cell_measurement_theta_min      2.18
_cell_volume                     2248.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla <i>et al.</i>, 2012)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34281
_diffrn_reflns_theta_full        37.875
_diffrn_reflns_theta_max         38.661
_diffrn_reflns_theta_min         1.891
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       needle
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.248
_refine_ls_abs_structure_details
;
Flack parameter determined using 3436 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         12280
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0513P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                9359
_reflns_number_total             12280
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2604sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2017-04-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C23 H33 N O2 S), H2 O'
_cod_original_formula_sum        'C46 H68 N2 O5 S2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     793.14
_cod_database_code               2239210
_cod_database_fobs_code          2239210
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.974
_shelx_hkl_checksum              83096
_shelx_res_checksum              21232
_shelxl_version_number           .2013