Crystal Structure of 1-benzoyl-3-(4-fluorophenyl)thiourea
Jassas, Rabab Sharaf; Asiri, Abdullah M.; Arshad, Muhammad Nadeem; Zayed, Mohie E. M.; Mustafa, Ghulam; Acta Crystallographica Section E 70 (2014) o1023–o1024; doi:10.1107/S1600536814018376

data_2239911
_publ_section_title
;
 Crystal Structure of 1-benzoyl-3-(4-fluorophenyl)thiourea
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1023
_journal_page_last               o1024
_journal_paper_doi               10.1107/S1600536814018376
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C14 H11 F N2 O S'
_chemical_formula_moiety         'C14 H11 F N2 O S'
_chemical_formula_sum            'C14 H11 F N2 O S'
_chemical_formula_weight         274.31
_chemical_name_common
;
1-Benzoyl-3-(4-fluorophenyl)thiourea
;
_chemical_name_systematic
;
1-Benzoyl-3-(4-fluorophenyl)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                110.646(3)
_cell_angle_beta                 100.708(3)
_cell_angle_gamma                102.762(3)
_cell_formula_units_Z            4
_cell_length_a                   9.6265(4)
_cell_length_b                   11.1329(4)
_cell_length_c                   13.8252(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1294.58(10)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 2012) and X-SEED (Barbour, 2001)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
'Agilent SuperNova, Dual, Cu at zero, Atlas, CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11636
_diffrn_reflns_theta_full        68.50
_diffrn_reflns_theta_max         76.51
_diffrn_reflns_theta_min         4.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.281
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0538P)^2^+0.2680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                4757
_reflns_number_total             5354
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7271sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1294.58(9)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2239911
_cod_database_fobs_code          2239911