(<i>S</i>)-<i>N</i>-[1-(5-Benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-4-methylbenzenesulfonamide
Syed, Tayyaba; Hameed, Shahid; Jones, Peter G.; Acta Crystallographica Section E 67 (2011) o2875–o2876; doi:10.1107/S1600536811040669

data_2232463
_publ_section_title
;
 (<i>S</i>)-<i>N</i>-[1-(5-Benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-4-methylbenzenesulfonamide
;
_journal_coeditor_code           SU2319
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2875
_journal_page_last               o2876
_journal_paper_doi               10.1107/S1600536811040669
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C24 H23 N3 O3 S2'
_chemical_formula_moiety         'C24 H23 N3 O3 S2'
_chemical_formula_sum            'C24 H23 N3 O3 S2'
_chemical_formula_weight         465.57
_chemical_name_systematic
;
(<i>S</i>)-<i>N</i>-[1-(5-Benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-
phenylethyl]-4-methylbenzenesulfonamide
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 90.940(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.128(2)
_cell_length_b                   5.7205(5)
_cell_length_c                   18.9783(11)
_cell_measurement_reflns_used    19219
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.7201
_cell_measurement_theta_min      3.1417
_cell_volume                     4464.5(5)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_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 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Nova A'
_diffrn_measurement_method       \w-scan
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42976
_diffrn_reflns_theta_full        72.50
_diffrn_reflns_theta_max         75.98
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    2.427
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.207
_refine_ls_abs_structure_details 'Flack (1983), <b>3306 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.008(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8447
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0523P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                7718
_reflns_number_total             8447
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2319.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2232463
_cod_database_fobs_code          2232463