Oxidative reactions of 6-pentyl indolo[3,2-b]carbazole: formation of novel C-C and C-N coupled dimers.
Gu, Rong; Van Hecke, Kristof; Van Meervelt, Luc; Toppet, Suzanne; Dehaen, Wim; Organic & biomolecular chemistry 4 (2006) 3785–3789; doi:10.1039/b610040f

data_7151310
_publ_section_title
;
 Oxidative reactions of 6-pentyl indolo[3,2-b]carbazole: formation of
 novel C-C and C-N coupled dimers.
;
_journal_issue                   20
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3785
_journal_page_last               3789
_journal_paper_doi               10.1039/b610040f
_journal_volume                  4
_journal_year                    2006
_chemical_formula_moiety         'C46 H42 N4, 3(C3 H6 O)'
_chemical_formula_sum            'C55 H60 N4 O3'
_chemical_formula_weight         825.07
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.028(3)
_cell_angle_beta                 88.352(4)
_cell_angle_gamma                64.368(3)
_cell_formula_units_Z            2
_cell_length_a                   12.4498(7)
_cell_length_b                   13.0721(6)
_cell_length_c                   17.1213(8)
_cell_measurement_temperature    100(2)
_cell_volume                     2428.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'crossed Goebel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24657
_diffrn_reflns_theta_full        70.97
_diffrn_reflns_theta_max         70.97
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         8856
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0711
_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^)+(0.0010P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                7354
_reflns_number_total             8856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610040f.txt
_cod_data_source_block           wim38
_cod_database_code               7151310