1-Benzoyl-3-(2,4,5-trichlorophenyl)thiourea
Rauf, M. Khawar; Ebihara, Masahiro; Badshah, Amin; Imtiaz-ud-Din; Acta Crystallographica Section E 68 (2012) o119–; doi:10.1107/S1600536811052780

data_2233077
_publ_section_title
;
 1-Benzoyl-3-(2,4,5-trichlorophenyl)thiourea
;
_journal_coeditor_code           BG2439
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o119
_journal_paper_doi               10.1107/S1600536811052780
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H9 Cl3 N2 O S'
_chemical_formula_moiety         'C14 H9 Cl3 N2 O S'
_chemical_formula_sum            'C14 H9 Cl3 N2 O S'
_chemical_formula_weight         359.64
_chemical_name_common            1-Benzoyl-3-(2,4,5-trichlorophenyl)thiourea
_chemical_name_systematic
;
1-Benzoyl-3-(2,4,5-trichlorophenyl)thiourea
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 115.995(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.111(8)
_cell_length_b                   3.8413(7)
_cell_length_c                   25.220(6)
_cell_measurement_reflns_used    3588
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      3.4339
_cell_volume                     2883.2(11)
_computing_cell_refinement
'CrystalClear (Molecular Structure Corporation and Rigaku, 2001)'
_computing_data_collection
'CrystalClear (Molecular Structure Corporation and Rigaku, 2001)'
_computing_data_reduction
'CrystalClear (Molecular Structure Corporation and Rigaku, 2001)'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) and
teXsan (Molecular Structure Corporation and Rigaku, 2004)
;
_computing_publication_material  'Yadokari-XG_2009 (Kabuto <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11264
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.4746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                2686
_reflns_number_total             3264
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2439.cif
_cod_data_source_block           I
_cod_original_cell_volume        2883.1(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233077
_cod_database_fobs_code          2233077