3-Methyl-1-phenyl-4-{phenyl[4-(trifluoromethyl)anilino]methylene}-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
Yi-Feng Sun; Xin-Li Wang; Shi-Ying Ma; Zi-Ying Wang; Acta Crystallographica Section E 63 (2007) o3725–o3725; doi:10.1107/S1600536807037993

data_2215129
_publ_section_title
3-Methyl-1-phenyl-4-{phenyl[4-(trifluoromethyl)anilino]methylene}-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
_journal_coeditor_code           HB2502
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3725
_journal_page_last               o3725
_journal_paper_doi               10.1107/S1600536807037993
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C24 H18 F3 N3 O'
_chemical_formula_moiety         'C24 H18 F3 N3 O'
_chemical_formula_sum            'C24 H18 F3 N3 O'
_chemical_formula_weight         421.41
_chemical_name_systematic        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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                108.448(2)
_cell_angle_beta                 100.227(2)
_cell_angle_gamma                105.178(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6059(9)
_cell_length_b                   10.9913(12)
_cell_length_c                   13.8057(15)
_cell_measurement_reflns_used    3675
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.06
_cell_volume                     1013.0(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0108
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5150
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.395
_refine_ls_extinction_coef       0.033(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0552
_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^)+(0.088P)^2^+0.5882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1628
_reflns_number_gt                3079
_reflns_number_total             3527
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2502.cif
_cod_data_source_block           I
_cod_database_code               2215129
_cod_database_fobs_code          2215129