Regio- and stereoselective iodoacyloxylations of alkynes.
Priebbenow, Daniel L.; Gable, Robert W.; Baell, Jonathan; The Journal of organic chemistry 80 (2015) 4412–4418; doi:10.1021/acs.joc.5b00250

data_4036146
_publ_section_title
;
 Regio- and stereoselective iodoacyloxylations of alkynes.
;
_journal_issue                   9
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4412
_journal_page_last               4418
_journal_paper_doi               10.1021/acs.joc.5b00250
_journal_volume                  80
_journal_year                    2015
_chemical_formula_moiety         'C17 H12 I N O2'
_chemical_formula_sum            'C17 H12 I N O2'
_chemical_formula_weight         389.18
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_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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Olex2 1.2
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
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omega____ theta____ kappa____ phi______ frames
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  2 omega  -48.00   14.00   1.0000    1.0000
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  5 omega   75.00  109.00   1.0000    2.0950
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  6 omega   81.00  108.00   1.0000    2.0950
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  7 omega   90.00  116.00   1.0000    2.0950
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  8 omega  111.00  137.00   1.0000    2.0950
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  9 omega   85.00  171.00   1.0000    2.0950
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 10 omega  144.00  176.00   1.0000    2.0950
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 11 omega   95.00  178.00   1.0000    2.0950
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 12 omega  110.00  136.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
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 13 omega  106.00  145.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
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 14 omega   91.00  116.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -120.0000 25

 15 omega   75.00  109.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  -60.0000 34

 16 omega   76.00  102.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -150.0000 26

 17 omega   55.00   97.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  -90.0000 42

 18 omega   61.00   98.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -60.0000 37

 19 omega   56.00   89.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000    0.0000 33

 20 omega   44.00   74.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -60.0000 30

 21 omega   37.00   77.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -30.0000 40

 22 omega   38.00   87.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   60.0000 49

 23 omega   47.00   77.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000   90.0000 30

 24 omega   61.00   96.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  150.0000 35

 25 omega   96.00  165.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   90.0000 69

 26 omega   88.00  126.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000  -90.0000 38

 27 omega   67.00   92.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000  -60.0000 25

 28 omega   42.00   89.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -180.0000 47

 29 omega   29.00   66.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  -60.0000 37

 30 omega   37.00   86.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -120.0000 49

 31 omega   59.00  115.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -180.0000 56

 32 omega  -89.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8673  125.0000 -180.0000 87

 33 omega -112.00  -17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8673  -57.0000  -90.0000 95
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CrysAlisPro, Agilent Technologies,
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Numerical absorption correction based on gaussian integration over
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'w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+2.7362P] where P=(Fo^2^+2Fc^2^)/3'
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_olex2_refinement_description
;
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:
 C3(H3), C4(H4), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16)
2.b Idealised Me refined as rotating group:
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_olex2_submission_special_instructions 'No special instructions were received'