1,1-Dibenzyl-3-(4-fluorobenzoyl)thiourea
Nasir, Mohd Faizal Md; Hassan, Ibrahim N.; Wan Daud, Wan Ramli; Yamin, Bohari M.; Kassim, Mohammad B.; Acta Crystallographica Section E 67 (2011) o1987–; doi:10.1107/S1600536811026687

data_2231059
_publ_section_title
;
 1,1-Dibenzyl-3-(4-fluorobenzoyl)thiourea
;
_journal_coeditor_code           DN2702
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1987
_journal_paper_doi               10.1107/S1600536811026687
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H19 F N2 O S'
_chemical_formula_moiety         'C22 H19 F N2 O S'
_chemical_formula_sum            'C22 H19 F N2 O S'
_chemical_formula_weight         378.45
_chemical_melting_point          410
_chemical_name_systematic
;
1,1-Dibenzyl-3-(4-fluorobenzoyl)thiourea
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.100(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.683(3)
_cell_length_b                   7.026(2)
_cell_length_c                   26.435(7)
_cell_measurement_reflns_used    2659
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      1.95
_cell_volume                     1947.1(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), XP in SHELXTL (Sheldrick,
2008) and
PLATON (Spek, 2009)
;
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            8644
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_correction_T_min  0.9248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0593
_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^)+(0.0542P)^2^+0.5146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                2659
_reflns_number_total             3425
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2702.cif
_cod_data_source_block           I
_cod_original_cell_volume        1946.9(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231059
_cod_database_fobs_code          2231059