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_1520575
_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         'C16 H15 N3'
_chemical_formula_sum            'C16 H15 N3'
_chemical_formula_weight         249.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
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'Thu Jul 24 15:47:01 2014'
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Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
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  1 omega  -34.00    9.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0146  -57.0000 -120.0000 43

  2 omega   12.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0146  -57.0000 -120.0000 58

  3 omega   10.00   72.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0146  -99.0000 -150.0000 62

  4 omega   49.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6719  -30.0000 -120.0000 42

  5 omega   37.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6719  -45.0000    0.0000 61

  6 omega  115.00  141.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6719  -77.0000   60.0000 26

  7 omega   83.00  175.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6719   30.0000   60.0000 92

  8 omega  111.00  175.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6719  125.0000    0.0000 64

  9 omega   88.00  159.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6719   45.0000  120.0000 71

 10 omega   56.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6719  -94.0000    0.0000 53

 11 omega   57.00   83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6719  -77.0000   60.0000 26

 12 omega   48.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6719  -30.0000   60.0000 43

 13 omega   42.00   68.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6719  -45.0000  150.0000 26

 14 omega   30.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6719  -30.0000  120.0000 57

 15 omega   52.00  112.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6719 -105.0000  151.0000 60

 16 omega   25.00   96.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6719  -94.0000  -60.0000 71

 17 omega   31.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6719  -30.0000  -60.0000 38

 18 omega  -48.00   36.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0146   38.0000  150.0000 84

 19 omega -114.00  -15.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0146  -57.0000    0.0000 99
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_diffrn_radiation_monochromator  mirror
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_diffrn_reflns_theta_max         73.657
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_exptl_absorpt_coefficient_mu    0.602
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            colorless
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_exptl_crystal_description
;
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'w=1/[\s^2^(Fo^2^)+(0.0803P)^2^+0.0855P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_block           jcc13062r
_cod_depositor_comments
'Adding full bibliography for 1520575--1520576.cif.'
_cod_database_code               1520575
_shelxl_version_number           2013-4
_reflns_odcompleteness_completeness 100.00
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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. Others
 Fixed Sof: H14A(0.5) H14B(0.5) H14C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10)
3.b Idealised Me refined with riding coordinates:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'