5-(4-Fluorophenyl)-3-(4-methylphenyl)-1-phenyl-2-pyrazoline
Huan-Mei Guo; Acta Crystallographica Section E 63 (2007) o3223–o3223; doi:10.1107/S1600536807028711

data_2214034
_publ_section_title
;
 5-(4-Fluorophenyl)-3-(4-methylphenyl)-1-phenyl-2-pyrazoline
;
_journal_coeditor_code           AT2325
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3223
_journal_page_last               o3223
_journal_paper_doi               10.1107/S1600536807028711
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H19 F N2'
_chemical_formula_moiety         'C22 H19 F N2'
_chemical_formula_sum            'C22 H19 F N2'
_chemical_formula_weight         330.39
_chemical_name_systematic
;
5-(4-Fluorophenyl)-3-(4-methylphenyl)-1-phenyl-2-pyrazoline
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.090(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.854(3)
_cell_length_b                   11.429(2)
_cell_length_c                   10.833(2)
_cell_measurement_reflns_used    2776
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.958
_cell_measurement_theta_min      2.298
_cell_volume                     1737.9(6)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7135
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0747P)^2^+0.1146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                2155
_reflns_number_total             3066
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2325.cif
_cod_data_source_block           I
_cod_original_cell_volume        1738.0(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214034
_cod_database_fobs_code          2214034