3-Benzoyl-1,3-oxazolidin-2-one
Jing-Li Cheng; Cheng-Xia Tan; Guo-Nian Zhu; Acta Crystallographica Section E 61 (2005) o3194–o3195; doi:10.1107/S1600536805027984

data_2207080
_publ_section_title
;
 3-Benzoyl-1,3-oxazolidin-2-one
;
_journal_coeditor_code           TK6290
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3194
_journal_page_last               o3195
_journal_paper_doi               10.1107/S1600536805027984
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C10 H9 N O3'
_chemical_formula_moiety         'C10 H9 N O3'
_chemical_formula_sum            'C10 H9 N O3'
_chemical_formula_weight         191.19
_chemical_name_systematic
;
3-Benzoyl-1,3-oxazolidin-2-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'
_cell_angle_alpha                90
_cell_angle_beta                 107.784(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.305(7)
_cell_length_b                   5.676(4)
_cell_length_c                   12.455(6)
_cell_measurement_reflns_used    6957
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     895.6(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku & Rigaku/MSC, 2004)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkins et al., 1996)'
_computing_structure_solution
'SHELXS97 [reference is for SIR97; which was used?] (Altomare et al., 1999)'
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8404
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.14
_refine_ls_extinction_coef       195(15)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2051
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0002Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.075
_reflns_number_gt                1403
_reflns_number_total             2051
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            tk6290.cif
_cod_data_source_block           I
_cod_original_cell_volume        895.7(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207080
_cod_database_fobs_code          2207080