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_7155077
_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         'C26 H22 N2 O2'
_chemical_formula_sum            'C26 H22 N2 O2'
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_atom_sites_solution_primary     direct
_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                106.081(4)
_cell_angle_beta                 93.226(4)
_cell_angle_gamma                109.728(4)
_cell_formula_units_Z            4
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_cell_length_c                   15.6020(8)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.3291
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_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  0.0214
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         72.00
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_exptl_absorpt_process_details   'SADABS, SHELDRICK (1996)'
_exptl_crystal_colour            colorless
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             858
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
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_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+0.2922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                6320
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ob00583g2.cif
_cod_data_source_block           compound10h
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7155076--7155077.cif.
;
_cod_original_cell_volume        2056.95(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7155077