1,5-Dimethyl-2-phenyl-4-(4,4,4-trifluoro-3-oxo-1-phenylbut-1-enylamino)-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
Jing, Zuo-Liang; Zhang, Shu-Juan; Zhai, Jia-Qi; Acta Crystallographica Section E 63 (2007) o3250–o3250; doi:10.1107/S1600536807028292

data_2214120
_publ_section_title
1,5-Dimethyl-2-phenyl-4-(4,4,4-trifluoro-3-oxo-1-phenylbut-1-enylamino)-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
_journal_coeditor_code           CI2393
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3250
_journal_page_last               o3250
_journal_paper_doi               10.1107/S1600536807028292
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H18 F3 N3 O2'
_chemical_formula_moiety         'C21 H18 F3 N3 O2'
_chemical_formula_sum            'C21 H18 F3 N3 O2'
_chemical_formula_weight         401.38
_chemical_name_systematic
;
1,5-Dimethyl-2-phenyl-4-(4,4,4-trifluoro-3-oxo-1-phenylbut-1-enylamino)-
1H-pyrazol-3(2H)-one
;
_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                90.00
_cell_angle_beta                 90.571(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.452(4)
_cell_length_b                   6.3930(18)
_cell_length_c                   23.466(7)
_cell_measurement_reflns_used    2616
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      2.29
_cell_volume                     2017.9(10)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_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      294(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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9666
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9854
_exptl_absorpt_correction_T_min  0.9772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.162
_refine_ls_extinction_coef       0.0114(15)
_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   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3554
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0590P)^2^+0.2821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                2134
_reflns_number_total             3554
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2393.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214120
_cod_database_fobs_code          2214120