1-Benzoyl-3,5-diphenyl-4,5-dihydro-1<i>H</i>-pyrazole
Zheng, Chang-Zheng; Wang, Liang; Liu, Juan; Acta Crystallographica Section E 67 (2011) o556–; doi:10.1107/S1600536811003631

data_2229561
_publ_section_title
;
 1-Benzoyl-3,5-diphenyl-4,5-dihydro-1<i>H</i>-pyrazole
;
_journal_coeditor_code           ZQ2084
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o556
_journal_paper_doi               10.1107/S1600536811003631
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H18 N2 O'
_chemical_formula_moiety         'C22 H18 N2 O'
_chemical_formula_sum            'C22 H18 N2 O'
_chemical_formula_weight         326.38
_chemical_name_systematic
;
1-Benzoyl-3,5-diphenyl-4,5-dihydro-1<i>H</i>-pyrazole
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.276(6)
_cell_length_b                   5.7859(17)
_cell_length_c                   14.786(4)
_cell_measurement_reflns_used    1072
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.62
_cell_measurement_theta_min      2.44
_cell_volume                     1734.6(9)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 1996)'
_computing_data_collection       '<i>SMART</i> (Bruker, 1996)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 1996)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8497
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9908
_exptl_absorpt_correction_T_min  0.9862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.100
_refine_ls_extinction_coef       0.0113(15)
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         1601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0335P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                1100
_reflns_number_total             1601
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2084.cif
_cod_data_source_block           I
_cod_original_cell_volume        1734.5(9)
_cod_database_code               2229561
_cod_database_fobs_code          2229561