2-Oxazolidinone
Wouters, Johan; Ooms, Frederic; Durant, Francois; Acta Crystallographica Section C 53 (1997) 895–897; doi:10.1107/S0108270197003752

data_2006334
_publ_section_title
;
 2-Oxazolidinone
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              895
_journal_page_last               897
_journal_paper_doi               10.1107/S0108270197003752
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C3 H5 N O2'
_chemical_formula_weight         87.08
_chemical_name_common            oxazolidinone
_chemical_name_systematic
;
 2-oxazolidinone
;
_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           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3180(15)
_cell_length_b                   5.6730(11)
_cell_length_c                   9.989(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      40
_cell_volume                     387.69(15)
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1992)'
_computing_publication_material  Platon94
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1163
_diffrn_reflns_theta_max         71.89
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0.01
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not determined'
_exptl_crystal_description       cube
_exptl_crystal_F_000             184
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         .191
_refine_diff_density_min         -.265
_refine_ls_extinction_coef       0.55(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.120
_refine_ls_goodness_of_fit_obs   1.134
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_restrained_S_obs      1.134
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_obs          .0390
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.0456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1000
_refine_ls_wR_factor_obs         .0995
_reflns_number_observed          737
_reflns_number_total             760
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            sk1055.cif
_cod_data_source_block           oxazo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.0456P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.0456P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        387.70(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006334