(4<i>RS</i>,5<i>RS</i>)-4-Phenyl-5-(4-tolylthiocarbonyl)oxazolidin-2-one
Clegg, William; .; Elsegood, Mark R. J.; Acta Crystallographica Section E 58 (2002) o760–o762; doi:10.1107/S1600536802010723

data_2201264
_publ_section_title
;
 (4<i>RS</i>,5<i>RS</i>)-4-Phenyl-5-(4-tolylthiocarbonyl)oxazolidin-2-one
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o760
_journal_page_last               o762
_journal_paper_doi               10.1107/S1600536802010723
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C17 H15 N O3 S'
_chemical_formula_moiety         'C17 H15 N O3 S'
_chemical_formula_sum            'C17 H15 N O3 S'
_chemical_formula_weight         313.36
_chemical_name_systematic
;
(4RS,5RS)-4-Phenyl-5-(4-tolylthiocarbonyl)oxazolidin-2-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.067(18)
_cell_angle_beta                 72.757(14)
_cell_angle_gamma                75.547(15)
_cell_formula_units_Z            4
_cell_length_a                   8.931(3)
_cell_length_b                   12.854(5)
_cell_length_c                   14.884(4)
_cell_measurement_reflns_used    68
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      1.5
_cell_volume                     1548.7(9)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6481
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         25.2
_diffrn_reflns_theta_min         1.5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Sheldrick, 1994)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.74
_exptl_crystal_size_min          0.70
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.253
_refine_ls_extinction_coef       0.0111(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.8478P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                4468
_reflns_number_total             4723
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6152.cif
_cod_data_source_block           I
_cod_database_code               2201264
_cod_database_fobs_code          2201264