New one-pot synthesis of N-fused isoquinoline derivatives by palladium-catalyzed C-H arylation: potent inhibitors of nucleotide pyrophosphatase-1 and -3.
Ausekle, Elina; Ejaz, Syeda Abida; Khan, Shafi Ullah; Ehlers, Peter; Villinger, Alexander; Lecka, Joanna; Sévigny, Jean; Iqbal, Jamshed; Langer, Peter; Organic & biomolecular chemistry 14 (2016) 11402–11414; doi:10.1039/c6ob02236g

data_7155363
_publ_section_title
;
 New one-pot synthesis of N-fused isoquinoline derivatives by
 palladium-catalyzed C-H arylation: potent inhibitors of nucleotide
 pyrophosphatase-1 and -3.
;
_journal_issue                   48
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              11402
_journal_page_last               11414
_journal_paper_doi               10.1039/c6ob02236g
_journal_volume                  14
_journal_year                    2016
_chemical_formula_moiety         'C26 H14 N4'
_chemical_formula_sum            'C26 H14 N4'
_chemical_formula_weight         382.41
_chemical_name_systematic
6-(5-Cyano-1<i>H</i>-indol-1-yl)indolo[2,1-<i>a</i>]isoquinoline-10-carbonitrile
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-10-13 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
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_cell_volume                     3720.4(2)
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_diffrn_ambient_temperature      123(2)
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_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5409
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+1.5934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           is_ea620205
_cod_depositor_comments          'Adding full bibliography for 7155363.cif.'
_cod_database_code               7155363
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