1,1-Dibenzyl-3-(3-chlorobenzoyl)thiourea
Md Nasir, Mohd Faizal; Hassan, Ibrahim N.; Yamin, Bohari; Daud, W. R. W; Kassim, Mohammad B.; Acta Crystallographica Section E 67 (2011) o1742–; doi:10.1107/S1600536811023191

data_2230646
_publ_section_title
;
 1,1-Dibenzyl-3-(3-chlorobenzoyl)thiourea
;
_journal_coeditor_code           GK2383
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1742
_journal_paper_doi               10.1107/S1600536811023191
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H19 Cl N2 O S'
_chemical_formula_moiety         'C22 H19 Cl N2 O S'
_chemical_formula_sum            'C22 H19 Cl N2 O S'
_chemical_formula_weight         394.90
_chemical_melting_point          409.15
_chemical_name_systematic
;
1,1-Dibenzyl-3-(3-chlorobenzoyl)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           SHELXL-97
_cell_angle_alpha                72.422(8)
_cell_angle_beta                 72.869(9)
_cell_angle_gamma                69.463(8)
_cell_formula_units_Z            2
_cell_length_a                   9.503(4)
_cell_length_b                   9.650(4)
_cell_length_c                   12.487(5)
_cell_measurement_reflns_used    1114
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      2.31
_cell_volume                     999.2(7)
_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), PARST (Nardelli, 1995) 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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       \w
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13666
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0679P)^2^+0.0522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                2879
_reflns_number_total             5000
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2383.cif
_cod_data_source_block           I
_cod_original_cell_volume        999.1(7)
_cod_database_code               2230646
_cod_database_fobs_code          2230646