<i>N</i>-{3-(4-Methylphenyl)-6-[(<i>Z</i>)-(4-methylphenyl)methylidene]-2-phenyl-2-azabicyclo[2.2.2]oct-5-ylidene}aniline
K. Ravikumar; B. Sridhar; M. Mahesh; V. V. Narayana Reddy; Acta Crystallographica Section E 61 (2005) o2277–o2279; doi:10.1107/S1600536805019471

data_2206174
_publ_section_title
<i>N</i>-{3-(4-Methylphenyl)-6-[(<i>Z</i>)-(4-methylphenyl)methylidene]-2-phenyl-2-azabicyclo[2.2.2]oct-5-ylidene}aniline
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2277
_journal_page_last               o2279
_journal_paper_doi               10.1107/S1600536805019471
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C34 H32 N2'
_chemical_formula_moiety         'C34 H32 N2'
_chemical_formula_sum            'C34 H32 N2'
_chemical_formula_weight         468.62
_chemical_name_systematic
;
N-{3-(4-methylphenyl)-6-[(Z)-(4-methylphenyl)methylidene]-2-phenyl-
2-azabicyclo[2.2.2]oct-5-ylidene}aniline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.0800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1805(8)
_cell_length_b                   10.1822(5)
_cell_length_c                   18.3636(10)
_cell_measurement_reflns_used    6129
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      2.22
_cell_volume                     2651.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18613
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0649P)^2^+0.3061P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                3617
_reflns_number_total             4659
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6534.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206174
_cod_database_fobs_code          2206174