Nickel-Catalyzed Aerobic Oxidative Isocyanide Insertion: Access to Benzimidazoquinazoline Derivatives via a Sequential Double Annulation Cascade (SDAC) Strategy.
Shinde, Anand H.; Arepally, Sagar; Baravkar, Mayur D.; Sharada, Duddu S.; The Journal of organic chemistry 82 (2017) 331–342; doi:10.1021/acs.joc.6b02423

data_4032102
_publ_section_title
;
 Nickel-Catalyzed Aerobic Oxidative Isocyanide Insertion: Access to
 Benzimidazoquinazoline Derivatives via a Sequential Double Annulation
 Cascade (SDAC) Strategy.
;
_journal_issue                   1
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              331
_journal_page_last               342
_journal_paper_doi               10.1021/acs.joc.6b02423
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C20 H22 N4'
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Olex2 1.2
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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  1 omega  -16.00   11.00   1.0000    5.7300
omega____ theta____ kappa____ phi______ frames
    -        0.8203  -99.0000 -150.0000 27

  2 omega    6.00   33.00   1.0000    5.7300
omega____ theta____ kappa____ phi______ frames
    -        0.8203   57.0000  -60.0000 27

  3 omega   -3.00   24.00   1.0000    5.7300
omega____ theta____ kappa____ phi______ frames
    -        0.8203   57.0000  150.0000 27

  4 omega   29.00  113.00   1.0000   22.9100
omega____ theta____ kappa____ phi______ frames
    -       30.6170   57.0000  150.0000 84

  5 omega   35.00  112.00   1.0000   22.9100
omega____ theta____ kappa____ phi______ frames
    -       30.6170  178.0000 -180.0000 77

  6 omega   37.00  120.00   1.0000   22.9100
omega____ theta____ kappa____ phi______ frames
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  7 omega   36.00  118.00   1.0000   22.9100
omega____ theta____ kappa____ phi______ frames
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  8 omega   29.00  113.00   1.0000   22.9100
omega____ theta____ kappa____ phi______ frames
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  9 omega   23.00  110.00   1.0000   22.9100
omega____ theta____ kappa____ phi______ frames
    -       30.6170   57.0000   30.0000 87
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_diffrn_radiation_monochromator  mirror
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_diffrn_source                   'SuperNova (Mo) X-ray Source'
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2394
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_exptl_crystal_F_000             340.1137
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'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.4690P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_original_cell_volume        853.2(3)
_cod_database_code               4032102
_chemical_oxdiff_formula         'C20 H30 N O'
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;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
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2.a Riding coordinates:
 N4(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C15(H15), C14(H14), C13(H13), C12(H12)
2.c Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C7(H7a,H7b,H7c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c),
 C20(H20a,H20b,H20c)
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_olex2_submission_special_instructions 'No special instructions were received'