2,9-Dimethyl-7-phenyl-<i>N</i>-(4-methylphenyl)dibenzo[<i>b</i>,<i>h</i>][1,6]naphthyridin-6-amine
Vennila, K. N.; Manoj, M.; Prabha, K.; Prasad, K. J. Rajendra; Velmurugan, D.; Acta Crystallographica Section E 67 (2011) o102–o103; doi:10.1107/S1600536810051196

data_2228806
_publ_section_title
;
 2,9-Dimethyl-7-phenyl-<i>N</i>-(4-methylphenyl)dibenzo[<i>b</i>,<i>h</i>][1,6]naphthyridin-6-amine
;
_journal_coeditor_code           LH5177
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o102
_journal_page_last               o103
_journal_paper_doi               10.1107/S1600536810051196
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C31 H25 N3'
_chemical_formula_moiety         'C31 H25 N3'
_chemical_formula_sum            'C31 H25 N3'
_chemical_formula_weight         439.54
_chemical_name_systematic
2,9-Dimethyl-7-phenyl-<i>N</i>-(4-methylphenyl)dibenzo[<i>b</i>,<i>h</i>][1,6]naphthyridin-6-amine
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.369(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9390(4)
_cell_length_b                   10.5595(4)
_cell_length_c                   19.6084(7)
_cell_measurement_reflns_used    2938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.19
_cell_measurement_theta_min      2.15
_cell_volume                     2359.31(15)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17909
_diffrn_reflns_theta_full        22.11
_diffrn_reflns_theta_max         22.11
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.228
_refine_ls_extinction_coef       0.0049(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         2938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+0.4411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                2197
_reflns_number_total             2938
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5177.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228806
_cod_database_fobs_code          2228806