1-Benzoyl-3-(4-methoxyphenyl)thiourea
Cao, Y.; Zhao, B.; Zhang, Y.-Q.; Zhang, D.-C.; Acta Crystallographica Section C 52 (1996) 1772–1774; doi:10.1107/S0108270196001989

data_2005158
_publ_section_title
;
 1-Benzoyl-3-(4-methoxyphenyl)thiourea
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1772
_journal_page_last               1774
_journal_paper_doi               10.1107/S0108270196001989
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C15 H14 N2 O2 S1'
_chemical_formula_moiety         'C15 H14 N2 O2 S1'
_chemical_formula_sum            'C15 H14 N2 O2 S'
_chemical_formula_weight         286.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.510(10)
_cell_angle_beta                 93.680(10)
_cell_angle_gamma                91.462(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8350(10)
_cell_length_b                   13.4840(10)
_cell_length_c                   5.4400(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      23.26
_cell_volume                     718.27(16)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      20.0
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1751
_diffrn_reflns_theta_max         22.50
_diffrn_standards_decay_%        0.19
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.510
_refine_ls_hydrogen_treatment
'H-atom parameters added theoretically and refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         1261
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0330
_refine_ls_shift/esd_max         0.029
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma; w = 1/[\s^2^(F)]'
_refine_ls_wR_factor_obs         0.0480
_reflns_number_observed          1261
_reflns_number_total             1622
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            na1222.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        718.3(2)
_cod_original_formula_sum        'C15 H14 N2 O2 S1'
_cod_database_code               2005158