1-Acetyl-5-benzyl-2-methylthio-5<i>H</i>-imidazol-4-one
Mackay, M. F.; Trantino, G. J.; Duggan, B. M.; Wilshire, J. F. K.; Acta Crystallographica Section C 50 (1994) 1159–1161; doi:10.1107/S0108270193013150

data_2009873
_publ_section_title
;
 1-Acetyl-5-benzyl-2-methylthio-5<i>H</i>-imidazol-4-one
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1159
_journal_page_last               1161
_journal_paper_doi               10.1107/S0108270193013150
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C13 H14 N2 O2 S1'
_chemical_formula_sum            'C13 H14 N2 O2 S'
_chemical_formula_weight         262.3
_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           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 115.200(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.8110(10)
_cell_length_b                   17.768(2)
_cell_length_c                   9.4260(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292.0(10)
_cell_measurement_theta_max      41
_cell_measurement_theta_min      21
_cell_volume                     1335.2(3)
_diffrn_measurement_device       'Rigaku AFC'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0116
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2494
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.08
_exptl_absorpt_correction_T_max  0.460
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      1.295(5)
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.395
_exptl_crystal_size_min          0.290
_refine_diff_density_max         0.21
_refine_diff_density_min         0.19
_refine_ls_extinction_coef       'F* = F{1-[3.9(2)x10^-6^F^2^/sin\q]}'
_refine_ls_extinction_method     isotropic
_refine_ls_goodness_of_fit_obs   1.88
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     222
_refine_ls_number_reflns         1662
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F~o~ + 0.0005F~o~^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          1662
_reflns_number_total             2272
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            hl1047.cif
_cod_data_source_block           hl1047_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F~o~ +
0.0005F~o~^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^(F~o~ + 0.0005F~o~^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1335.2(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C13 H14 N2 O2 S1'
_cod_database_code               2009873