5-(Anthracen-9-yl)-3-(4-nitrophenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole
Dong, Bao-Li; Wang, Ming-Liang; Li, Yong-Hua; Acta Crystallographica Section E 66 (2010) o2786–; doi:10.1107/S1600536810038912

data_2228124
_publ_section_title
;
 5-(Anthracen-9-yl)-3-(4-nitrophenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole
;
_journal_coeditor_code           XU5037
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2786
_journal_paper_doi               10.1107/S1600536810038912
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C29 H21 N3 O2'
_chemical_formula_moiety         'C29 H21 N3 O2'
_chemical_formula_sum            'C29 H21 N3 O2'
_chemical_formula_weight         443.49
_chemical_name_systematic
;
5-(Anthracen-9-yl)-3-(4-nitrophenyl)-1-phenyl-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                   23.023(5)
_cell_length_b                   10.195(2)
_cell_length_c                   9.2005(18)
_cell_measurement_reflns_used    2023
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      2.6143
_cell_volume                     2159.5(8)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17812
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         2023
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0418P)^2^+0.3731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                1675
_reflns_number_total             2023
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5037.cif
_cod_data_source_block           I
_cod_original_cell_volume        2159.6(7)
_cod_database_code               2228124
_cod_database_fobs_code          2228124