6-[3-Phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3(2<i>H</i>)-one
Dilek, Nefise; Güneş, Bilal; Şahin, Ertan; Ide, Semra; Ünlü, Serdar; Acta Crystallographica Section E 62 (2006) o446–o448; doi:10.1107/S160053680504256X

data_2207956
_publ_section_title
;
 6-[3-Phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3(2<i>H</i>)-one
;
_journal_coeditor_code           AT2001
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o446
_journal_page_last               o448
_journal_paper_doi               10.1107/S160053680504256X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C14 H9 F3 N4 O1'
_chemical_formula_moiety         'C14 H9 F3 N4 O1'
_chemical_formula_sum            'C14 H9 F3 N4 O'
_chemical_formula_weight         306.25
_chemical_name_systematic
;
6-[3-Phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3(2H)-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                82.97(3)
_cell_angle_beta                 74.84(3)
_cell_angle_gamma                84.95(3)
_cell_formula_units_Z            2
_cell_length_a                   7.603(2)
_cell_length_b                   8.079(2)
_cell_length_c                   11.202(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      74.24
_cell_measurement_theta_min      4.11
_cell_volume                     658.0(3)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2839
_diffrn_reflns_theta_full        74.24
_diffrn_reflns_theta_max         74.24
_diffrn_reflns_theta_min         4.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  0.7259
_exptl_absorpt_correction_T_min  0.6582
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1019P)^2^+0.0709P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                1979
_reflns_number_total             2555
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2001.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C14 H9 F3 N4 O1'
_cod_database_code               2207956