(2<i>S</i>)-Methyl 2-(4-chlorobenzenesulfonamido)-4-(methylsulfanyl)butanoate
Syed, Tayyaba; Hameed, Shahid; Jones, Peter G.; Acta Crystallographica Section E 65 (2009) o1348–; doi:10.1107/S1600536809018297

data_2221942
_publ_section_title
;
 (2<i>S</i>)-Methyl
 2-(4-chlorobenzenesulfonamido)-4-(methylsulfanyl)butanoate
;
_journal_coeditor_code           BT2959
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1348
_journal_paper_doi               10.1107/S1600536809018297
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H16 Cl N O4 S2'
_chemical_formula_moiety         'C12 H16 Cl N O4 S2'
_chemical_formula_sum            'C12 H16 Cl N O4 S2'
_chemical_formula_weight         337.83
_chemical_melting_point_gt       331
_chemical_melting_point_lt       333
_chemical_name_systematic
;
(2<i>S</i>)-Methyl 2-(4-chlorobenzenesulfonamido)-4-(methylsulfanyl)butanoate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.1814(3)
_cell_length_b                   12.6089(8)
_cell_length_c                   23.2137(13)
_cell_measurement_reflns_used    10903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6009
_cell_measurement_theta_min      3.4997
_cell_volume                     1516.59(16)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis Pro (Oxford Diffraction, 2008)
;
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Nova A'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14469
_diffrn_reflns_theta_full        72.50
_diffrn_reflns_theta_max         75.70
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    4.921
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.347
_refine_ls_abs_structure_details 'Flack (1983), 1250 Friedel pairs'
_refine_ls_abs_structure_Flack   0.005(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0339P)^2^+0.6444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                3027
_reflns_number_total             3093
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2959.cif
_cod_data_source_block           I
_cod_database_code               2221942
_cod_database_fobs_code          2221942