1,5-Dimethyl-4-{[(<i>E</i>)-3-oxo-3-(2-thienyl)-1-(trifluoromethyl)-1-propenyl]amino}-2-phenyl-1,2-dihydro-3<i>H</i>-pyrazol-3-one
Ming Yu; Jin-Ling Wang; Fang-Ming Miao; Acta Crystallographica Section E 58 (2002) o1182–o1184; doi:10.1107/S1600536802017348

data_2201339
_publ_section_title
1,5-Dimethyl-4-{[(<i>E</i>)-3-oxo-3-(2-thienyl)-1-(trifluoromethyl)-1-propenyl]amino}-2-phenyl-1,2-dihydro-3<i>H</i>-pyrazol-3-one
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1182
_journal_page_last               o1184
_journal_paper_doi               10.1107/S1600536802017348
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C19 H16 F3 N3 O2 S'
_chemical_formula_moiety         'C19 H16 F3 N3 O2 S'
_chemical_formula_structural     'C19 H16 F3 N3 O2 S'
_chemical_formula_sum            'C19 H16 F3 N3 O2 S'
_chemical_formula_weight         407.42
_chemical_melting_point          434.15
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.790(3)
_cell_angle_beta                 97.463(3)
_cell_angle_gamma                94.731(4)
_cell_formula_units_Z            2
_cell_length_a                   5.8063(10)
_cell_length_b                   10.9254(17)
_cell_length_c                   15.288(2)
_cell_measurement_reflns_used    3101
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      1.49
_cell_volume                     926.7(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3860
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.452
_refine_ls_extinction_coef       0.011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3245
_refine_ls_number_restraints     338
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0983P)^2^+0.1991P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1725
_reflns_number_gt                2229
_reflns_number_total             3245
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6196.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '161\%' was changed to '434.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '161\%' was changed to '434.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2201339
_cod_database_fobs_code          2201339