3-(3-Methoxybenzoyl)-1,1-diphenylthiourea
Md Nasir, Mohd Faizal; Hassan, Ibrahim N.; M. Yamin, Bohari; Daud, W. R. W; Kassim, Mohammad B.; Acta Crystallographica Section E 67 (2011) o1947–o1948; doi:10.1107/S1600536811025785

data_2231178
_publ_section_title
;
 3-(3-Methoxybenzoyl)-1,1-diphenylthiourea
;
_journal_coeditor_code           JH2306
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1947
_journal_page_last               o1948
_journal_paper_doi               10.1107/S1600536811025785
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H18 N2 O2 S'
_chemical_formula_moiety         'C21 H18 N2 O2 S'
_chemical_formula_sum            'C21 H18 N2 O2 S'
_chemical_formula_weight         362.43
_chemical_melting_point_gt       412.15
_chemical_melting_point_lt       410.15
_chemical_name_systematic
;
3-(3-Methoxybenzoyl)-1,1-diphenylthiourea
;
_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           SHELXL-97
_cell_angle_alpha                112.796(9)
_cell_angle_beta                 100.336(10)
_cell_angle_gamma                97.951(10)
_cell_formula_units_Z            2
_cell_length_a                   6.056(3)
_cell_length_b                   12.895(7)
_cell_length_c                   13.344(7)
_cell_measurement_reflns_used    3612
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      55.182
_cell_measurement_theta_min      6.396
_cell_volume                     919.9(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10189
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.9942
_exptl_absorpt_correction_T_min  0.9062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+0.1546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                2663
_reflns_number_total             3612
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jh2306.cif
_cod_data_source_block           I
_cod_original_cell_volume        920.0(8)
_cod_database_code               2231178
_cod_database_fobs_code          2231178