3-(4-Fluorophenyl)-1-phenyl-5-(<i>p</i>-tolyl)-2-pyrazoline
Guo, Huan-Mei; Jian, Fang-Fang; Wang, Jing; Huang, Ben-Yu; Zhang, Yun-chen; Acta Crystallographica Section E 63 (2007) o2980–o2980; doi:10.1107/S1600536807024634

data_2213672
_publ_section_title
;
 3-(4-Fluorophenyl)-1-phenyl-5-(<i>p</i>-tolyl)-2-pyrazoline
;
_journal_coeditor_code           BH2102
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2980
_journal_page_last               o2980
_journal_paper_doi               10.1107/S1600536807024634
_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
;
3-(4-Fluorophenyl)-1-phenyl-5-(<i>p</i>-tolyl)-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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.913(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.050(2)
_cell_length_b                   5.588(3)
_cell_length_c                   16.480(2)
_cell_measurement_reflns_used    1300
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.87
_cell_measurement_theta_min      2.48
_cell_volume                     1746.7(10)
_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      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0892
_diffrn_reflns_av_sigmaI/netI    0.1990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8200
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_correction_T_min  0.9760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.192
_refine_ls_extinction_coef       0.011(3)
_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   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0608
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.2223
_reflns_number_gt                1371
_reflns_number_total             3081
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2102.cif
_cod_data_source_block           I
_cod_original_cell_volume        1747(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213672