<i>N</i>-(4-Methylbenzamido)-<i>N</i>'-5-(2-trifluoromethyl-4-chlorophenyl)-2-furoylthiourea
Xue, Si-Jia; Bian, Wang-Dong; Wang, Qing-Dong; Chai, An; Acta Crystallographica Section E 62 (2006) o4842–o4843; doi:10.1107/S1600536806039985

data_2211215
_publ_section_title
<i>N</i>-(4-Methylbenzamido)-<i>N</i>'-5-(2-trifluoromethyl-4-chlorophenyl)-2-furoylthiourea
_journal_coeditor_code           TK2084
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4842
_journal_page_last               o4843
_journal_paper_doi               10.1107/S1600536806039985
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H15 Cl F3 N3 O3 S'
_chemical_formula_moiety         'C21 H15 Cl F3 N3 O3 S'
_chemical_formula_sum            'C21 H15 Cl F3 N3 O3 S'
_chemical_formula_weight         481.87
_chemical_melting_point          477
_chemical_name_systematic
N-(4-methylbenzamido)-N'-5-(2-trifluoromethyl-4-chlorophenyl)-2-furoylthiourea
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 96.155(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.742(7)
_cell_length_b                   20.437(11)
_cell_length_c                   8.232(5)
_cell_measurement_reflns_used    777
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      3.0
_cell_volume                     2131(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.072
_diffrn_reflns_av_sigmaI/netI    0.059
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8818
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        7.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.97
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.97
_refine_ls_R_factor_all          0.083
_refine_ls_R_factor_gt           0.055
_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^)+(0.0911P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.141
_refine_ls_wR_factor_ref         0.161
_reflns_number_gt                2465
_reflns_number_total             3744
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2084.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211215
_cod_database_fobs_code          2211215