Reactivity of alkynylindole-2-carboxamides in [Pd]-catalysed C-H activation and phase transfer catalysis: formation of pyrrolo-diindolones vs. β-carbolinones.
Tulichala, R. N. Prasad; Swamy, K. C. Kumara; Organic & biomolecular chemistry 14 (2016) 4519–4533; doi:10.1039/c6ob00583g

data_7155076
_publ_section_title
;
 Reactivity of alkynylindole-2-carboxamides in [Pd]-catalysed C-H
 activation and phase transfer catalysis: formation of pyrrolo-diindolones
 vs. \b-carbolinones.
;
_journal_issue                   19
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4519
_journal_page_last               4533
_journal_paper_doi               10.1039/c6ob00583g
_journal_volume                  14
_journal_year                    2016
_chemical_formula_moiety         'C31 H22 N2 O2'
_chemical_formula_sum            'C31 H22 N2 O2'
_chemical_formula_weight         454.51
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-13 deposited with the CCDC.
2016-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                112.674(8)
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_cell_angle_gamma                96.976(5)
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_cell_volume                     1137.32(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_l_min       -13
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_exptl_absorpt_coefficient_mu    0.660
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_exptl_absorpt_process_details   'SADABS, SHELDRICK (1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             476
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.36
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0674P)^2^+0.0934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ob00583g2.cif
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_cod_depositor_comments
'Adding full bibliography for 7155076--7155077.cif.'
_cod_original_cell_volume        1137.32(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7155076