5-Acetyl-6-methyl-3-phenyl-4-thioxo-3,4-dihydro-2<i>H</i>-1,3-oxazin-2-one
Hursthouse, M.B.; Ciechanowicz-Rutkowska, M.; Burgiel, M.; Zankowska-Jasińska, W.; Acta Crystallographica Section C 50 (1994) 2001–2003; doi:10.1107/S0108270194004993

data_2010229
_publ_section_title
;
 5-Acetyl-6-methyl-3-phenyl-4-thioxo-3,4-dihydro-2<i>H</i>-1,3-oxazin-2-one
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2001
_journal_page_last               2003
_journal_paper_doi               10.1107/S0108270194004993
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C13 H11 N1 O3 S1'
_chemical_formula_sum            'C13 H11 N O3 S'
_chemical_formula_weight         261.301
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'SHELX80 (Sheldrick, 1980)'
_cell_angle_alpha                90.
_cell_angle_beta                 96.620(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.6040(10)
_cell_length_b                   9.0660(10)
_cell_length_c                   13.9040(10)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    291
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     1327.8(2)
_diffrn_measurement_device       'Enraf-Nonius FAST'
_diffrn_measurement_method       'MADNES (1991)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6133
_diffrn_reflns_theta_max         53.03
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_density_meas      1.29
_exptl_crystal_description       prisms
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.299
_refine_diff_density_min         0.239
_refine_ls_number_parameters     189
_refine_ls_number_reflns         1838
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         1.7
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s(F~o~)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          1838
_reflns_number_total             4054
_reflns_observed_criterion       F~o~>3\sF~o~
_cod_data_source_file            ab1102.cif
_cod_data_source_block           ab1102a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s(F~o~)^2^' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/\s(F~o~)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1327.9(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C13 H11 N1 O3 S1'
_cod_database_code               2010229