4-Amino-1-(2-benzoyl-1-phenylethyl)-3-phenyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-thione
Song, Xiao-qiu; Ye, Lin; Wang, He-wen; Acta Crystallographica Section E 67 (2011) o347–; doi:10.1107/S1600536810054553

data_2229005
_publ_section_title
;
 4-Amino-1-(2-benzoyl-1-phenylethyl)-3-phenyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-thione
;
_journal_coeditor_code           CV5022
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o347
_journal_paper_doi               10.1107/S1600536810054553
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H20 N4 O S'
_chemical_formula_moiety         'C23 H20 N4 O S'
_chemical_formula_sum            'C23 H20 N4 O S'
_chemical_formula_weight         400.49
_chemical_name_systematic
;
4-Amino-1-(2-benzoyl-1-phenylethyl)-3-phenyl-1<i>H</i>-1,2,4-triazol-
5(4<i>H</i>)-thione
;
_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
_cell_angle_alpha                111.80(3)
_cell_angle_beta                 111.01(3)
_cell_angle_gamma                98.91(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4625(19)
_cell_length_b                   11.340(2)
_cell_length_c                   11.655(2)
_cell_measurement_reflns_used    3363
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.835
_cell_measurement_theta_min      2.051
_cell_volume                     1022.4(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_number            9308
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.9822
_exptl_absorpt_correction_T_min  0.9649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.20
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_refine_diff_density_min         -0.287
_refine_ls_extinction_coef       0.107(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+0.1941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                2686
_reflns_number_total             3590
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5022.cif
_cod_data_source_block           I
_cod_original_cell_volume        1022.4(4)
_cod_database_code               2229005
_cod_database_fobs_code          2229005