3-Benzoyl-1-[4-(methylsulfanyl)phenyl]thiourea
de Castro, Rosane; Macedo, Jr, Fernando C.; Brito, Tiago O.; Fátima, Angelo de; Sabino, José R.; Acta Crystallographica Section E 69 (2013) o923–; doi:10.1107/S1600536813013159

data_2237994
_publ_section_title
;
 3-Benzoyl-1-[4-(methylsulfanyl)phenyl]thiourea
;
_journal_coeditor_code           QM2097
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o923
_journal_paper_doi               10.1107/S1600536813013159
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C15 H14 N2 O S2'
_chemical_formula_moiety         'C15 H14 N2 O S2'
_chemical_formula_sum            'C15 H14 N2 O S2'
_chemical_formula_weight         302.42
_chemical_name_systematic
;
3-Benzoyl-1-[4-(methylsulfanyl)phenyl]thiourea
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                96.7290(10)
_cell_angle_beta                 91.5330(10)
_cell_angle_gamma                94.5030(10)
_cell_formula_units_Z            2
_cell_length_a                   5.9131(2)
_cell_length_b                   9.5826(3)
_cell_length_c                   13.3149(4)
_cell_measurement_reflns_used    7480
_cell_measurement_temperature    308(2)
_cell_measurement_theta_max      54.13
_cell_measurement_theta_min      4.978
_cell_volume                     746.46(4)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      308(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Multilayer optics monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11518
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.222
_refine_ls_extinction_coef       0.038(4)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.2312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                2908
_reflns_number_total             3285
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2097.cif
_cod_data_source_block           I
_cod_database_code               2237994
_cod_database_fobs_code          2237994