Synthesis, Spectra, and Theoretical Investigations of the Triarylamines Based on 6H-Indolo[2,3-b]quinoxaline
K. R. Justin Thomas; Payal Tyagi; Journal of Organic Chemistry 75 (2010) 8100–8111; doi:10.1021/jo1016663

data_4025844
_publ_section_title
;
 Synthesis, Spectra, and Theoretical Investigations of the Triarylamines
 Based on 6H-Indolo[2,3-b]quinoxaline
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8100
_journal_page_last               8111
_journal_paper_doi               10.1021/jo1016663
_journal_volume                  75
_journal_year                    2010
_chemical_formula_sum            'C40.75 H31.5 Cl1.5 N4 O0.25'
_chemical_formula_weight         634.37
_chemical_name_systematic
;
 ?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.588(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9993(6)
_cell_length_b                   9.6707(3)
_cell_length_c                   21.5381(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3335.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29923
_diffrn_reflns_theta_full        24.77
_diffrn_reflns_theta_max         24.77
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.191
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1326
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0018(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5716
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0855
_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^)+(0.1865P)^2^+2.4336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2710
_refine_ls_wR_factor_ref         0.3063
_reflns_number_gt                3916
_reflns_number_total             5716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo1016663_si_002.cif
_cod_data_source_block           p4
_cod_original_cell_volume        3335.85(19)
_cod_original_formula_sum        'C40.75 H31.50 Cl1.50 N4 O0.25'
_cod_database_code               4025844