<i>cis</i>-2-(<i>tert</i>-Butyl)-4-(<i>p</i>-chlorophenylthio)-3-phenylacetyl-1,3-oxazolidin-5-one
Beckwith, A. L. J.; Chai, C. L. L.; Willis, A. C.; Acta Crystallographica Section C 48 (1992) 593–594; doi:10.1107/S0108270191014051

data_2001031
_publ_contact_author
;
      Dr Anthony C. Willis
      Research School of Chemistry
      Austalian National University
      GPO Box 4
      Canberra, A.C.T.
      Australia    2601
;
_publ_section_title
<i>cis</i>-2-(<i>tert</i>-Butyl)-4-(<i>p</i>-chlorophenylthio)-3-phenylacetyl-1,3-oxazolidin-5-one
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              593
_journal_page_last               594
_journal_paper_doi               10.1107/S0108270191014051
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C21 H22 Cl1 N1 O3 S1'
_chemical_formula_sum            'C21 H22 Cl N O3 S'
_chemical_formula_weight         403.92
_chemical_name_systematic
;
cis-2-(tert-Butyl)-4-(p-chlorophenylthio)-3-(phenylacetyl)-1,3-oxazolidin-5-
one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 101.85(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   11.419(5)
_cell_length_b                   20.749(8)
_cell_length_c                   8.946(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     2074.4(14)
_computing_cell_refinement       'Philips PW1100/20 software 1976'
_computing_data_collection       'Philips PW1100/20 software 1976'
_computing_data_reduction        'PWREDU, xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    shelxs86
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW1100/20'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  perpendicular_monochr_Lp
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_sigmaI/netI    .034
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2703
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.35
_refine_diff_density_max         .149
_refine_diff_density_min         -.175
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.255
_refine_ls_goodness_of_fit_obs   1.371
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .134
_refine_ls_R_factor_obs          .044
_refine_ls_shift/esd_max         .056
_refine_ls_shift/esd_mean        .005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'calc, w=1/(\s^2^(F) + 0.0004F^2^)'
_refine_ls_wR_factor_all         .066
_refine_ls_wR_factor_obs         .046
_reflns_number_observed          1235
_reflns_number_total             2703
_reflns_observed_criterion       refl_observed_if_Inet_>_3.000_sigma(Inet)
_cod_data_source_file            hl0011.cif
_cod_data_source_block           CC3_HL011
_cod_original_cell_volume        2074.0(10)
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_formula_sum        'C21 H22 Cl1 N1 O3 S1'
_cod_database_code               2001031