(4<i>Z</i>)-3-Methyl-1-phenyl-4-{(phenyl)[4-(trifluoromethoxy)anilino]methylene}-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
Hai-Zhen Xu; You-Quan Zhu; Hai-Bin Song; Acta Crystallographica Section E 62 (2006) o3678–o3680; doi:10.1107/S1600536806029655

data_2210049
_publ_section_title
(4<i>Z</i>)-3-Methyl-1-phenyl-4-{(phenyl)[4-(trifluoromethoxy)anilino]methylene}-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
_journal_coeditor_code           AT2067
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3678
_journal_page_last               o3680
_journal_paper_doi               10.1107/S1600536806029655
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C24 H18 F3 N3 O2'
_chemical_formula_moiety         'C24 H18 F3 N3 O2'
_chemical_formula_sum            'C24 H18 F3 N3 O2'
_chemical_formula_weight         437.41
_chemical_name_systematic
;
(4Z)-3-Methyl-1-phenyl-4-{(phenyl)[4-(trifluoromethoxy)anilino]methylene}-
1H-pyrazol-5(4H)-one
;
_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                106.698(4)
_cell_angle_beta                 99.688(5)
_cell_angle_gamma                108.459(9)
_cell_formula_units_Z            2
_cell_length_a                   8.0696(9)
_cell_length_b                   11.0945(12)
_cell_length_c                   13.1253(14)
_cell_measurement_reflns_used    2686
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.7
_cell_volume                     1023.2(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure (Rigaku/MSC, 2004)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9409
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_correction_T_min  0.9655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;  Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.284
_refine_ls_extinction_coef       0.028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4770
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0558P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                2854
_reflns_number_total             4770
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2067.cif
_cod_data_source_block           I
_cod_database_code               2210049
_cod_database_fobs_code          2210049