(7<i>E</i>)-5-Benzyl-7-(2-chlorobenzylidene)-3-(2-chlorophenyl)-2-phenyl-3,3a,4,5,6,7-hexahydro-2<i>H</i>-pyrazolo[4,3-<i>c</i>]pyridine
Karthikeyan, N. S.; Mahesh, B. Uma; Sathiyanarayanan, K.; Raghavaiah, P.; Rathore, R. S.; Acta Crystallographica Section E 66 (2010) o1734–; doi:10.1107/S1600536810023317

data_2226612
_publ_section_title
;
 (7<i>E</i>)-5-Benzyl-7-(2-chlorobenzylidene)-3-(2-chlorophenyl)-2-phenyl-3,3a,4,5,6,7-hexahydro-2<i>H</i>-pyrazolo[4,3-<i>c</i>]pyridine
;
_journal_coeditor_code           NG2791
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1734
_journal_paper_doi               10.1107/S1600536810023317
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C32 H27 Cl2 N3'
_chemical_formula_moiety         'C32 H27 Cl2 N3'
_chemical_formula_sum            'C32 H27 Cl2 N3'
_chemical_formula_weight         524.47
_chemical_melting_point          427(2)
_chemical_name_systematic
;
(7<i>E</i>)-5-Benzyl-7-(2-chlorobenzylidene)-3-(2-chlorophenyl)-2-phenyl-
3,3a,4,5,6,7-hexahydro-2<i>H</i>-pyrazolo[4,3-<i>c</i>]pyridine
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 113.135(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7117(7)
_cell_length_b                   15.4451(6)
_cell_length_c                   13.6896(9)
_cell_measurement_reflns_used    2998
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      29.09
_cell_measurement_theta_min      2.63
_cell_volume                     2666.0(3)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 16.3291
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.1045
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11774
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.9430
_exptl_absorpt_correction_T_min  0.9091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0389P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                2483
_reflns_number_total             5436
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2791.cif
_cod_data_source_block           I
_cod_original_cell_volume        2666.0(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226612
_cod_database_fobs_code          2226612