(2<i>S</i>)-Ethyl 2-[(<i>S</i>~s~)-benzylsulfinylamino]-3,3-dimethylbutanoate
Zheng, Wei; Sun, Xun; Sun, Jie; Wei, Bang-Guo; Acta Crystallographica Section E 64 (2008) o1933–; doi:10.1107/S1600536808028717

data_2219743
_publ_section_title
;
 (2<i>S</i>)-Ethyl
 2-[(<i>S</i>~s~)-benzylsulfinylamino]-3,3-dimethylbutanoate
;
_journal_coeditor_code           ZL2133
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1933
_journal_paper_doi               10.1107/S1600536808028717
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C15 H23 N O3 S'
_chemical_formula_moiety         'C15 H23 N O3 S'
_chemical_formula_sum            'C15 H23 N O3 S'
_chemical_formula_weight         297.40
_chemical_name_systematic
;
(2<i>S</i>)-Ethyl 2-[(<i>S</i>~s~)-benzylsulfinylamino]-3,3-dimethylbutanoate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 115.473(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.166(2)
_cell_length_b                   7.1917(14)
_cell_length_c                   11.460(2)
_cell_measurement_reflns_used    1845
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.919
_cell_measurement_theta_min      3.374
_cell_volume                     830.8(3)
_computing_cell_refinement       'SMART  (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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1199
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4782
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.9666
_exptl_absorpt_correction_T_min  0.9078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.405
_exptl_crystal_size_min          0.172
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.228
_refine_ls_abs_structure_details 'Flack (1983), 1295 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.09(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3221
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0662P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                2661
_reflns_number_total             3221
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2133.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21
_cod_database_code               2219743
_cod_database_fobs_code          2219743