The Aryne aza-Diels-Alder Reaction: Flexible Syntheses of Isoquinolines.
Castillo, Juan-Carlos; Quiroga, Jairo; Abonia, Rodrigo; Rodriguez, Jean; Coquerel, Yoann; Organic letters 17 (2015) 3374–3377; doi:10.1021/acs.orglett.5b01704

data_1520576
_publ_section_title
;
 The Aryne aza-Diels-Alder Reaction: Flexible Syntheses of Isoquinolines.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              3374
_journal_page_last               3377
_journal_paper_doi               10.1021/acs.orglett.5b01704
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C21 H15 N3'
_chemical_formula_sum            'C21 H15 N3'
_chemical_formula_weight         309.36
_space_group_crystal_system      monoclinic
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_audit_creation_date
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'Mon Feb 09 18:47:37 2015'
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Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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  1 omega -105.00  -79.00   1.0000    2.3400
omega____ theta____ kappa____ phi______ frames
    -      -38.2867  -99.0000   60.0000 26

  2 omega   -4.00   25.00   1.0000    2.3400
omega____ theta____ kappa____ phi______ frames
    -      -38.2867   38.0000  -30.0000 29

  3 omega  -50.00  -22.00   1.0000    2.3400
omega____ theta____ kappa____ phi______ frames
    -      -38.2867   38.0000  -30.0000 28

  4 omega -122.00  -73.00   1.0000    2.3400
omega____ theta____ kappa____ phi______ frames
    -      -38.2867 -125.0000 -150.0000 49

  5 omega -114.00  -74.00   1.0000    2.3400
omega____ theta____ kappa____ phi______ frames
    -      -38.2867 -125.0000  150.0000 40

  6 omega -123.00  -79.00   1.0000    2.3400
omega____ theta____ kappa____ phi______ frames
    -      -38.2867  -99.0000  -60.0000 44

  7 omega -112.00  -81.00   1.0000    2.3400
omega____ theta____ kappa____ phi______ frames
    -      -38.2867  -99.0000   30.0000 31

  8 omega    1.00   50.00   1.0000    2.3400
omega____ theta____ kappa____ phi______ frames
    -       38.2867  -99.0000   60.0000 49

  9 omega   31.00  101.00   1.0000    2.3400
omega____ theta____ kappa____ phi______ frames
    -       38.2867 -125.0000  -60.0000 70

 10 omega   49.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4698  -94.0000  -90.0000 60

 11 omega  149.00  176.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4698  111.0000  120.0000 27

 12 omega  130.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4698   61.0000 -150.0000 48

 13 omega   58.00   85.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4698  -30.0000  -30.0000 27

 14 omega   25.00   85.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4698  -30.0000 -180.0000 60

 15 omega   25.00   82.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4698  -30.0000   60.0000 57

 16 omega   26.00   88.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4698  -30.0000  120.0000 62

 17 omega   84.00  150.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4698  178.0000 -180.0000 66

 18 omega   29.00  128.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4698  -77.0000  120.0000 99
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
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'w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+0.1549P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments
'Adding full bibliography for 1520575--1520576.cif.'
_cod_original_cell_volume        1551.77(5)
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'