[4 + 3] Cycloadditions with Bromo-Substituted Morita-Baylis-Hillman Adducts of Isatins and N-(ortho-Chloromethyl)aryl Amides.
Zhan, Gu; Shi, Ming-Lin; He, Qing; Du, Wei; Chen, Ying-Chun; Organic letters 17 (2015) 4750–4753; doi:10.1021/acs.orglett.5b02279

data_1531034
_publ_section_title
;
 [4 + 3] Cycloadditions with Bromo-Substituted Morita-Baylis-Hillman
 Adducts of Isatins and N-(ortho-Chloromethyl)aryl Amides.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              4750
_journal_page_last               4753
_journal_paper_doi               10.1021/acs.orglett.5b02279
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C23 H22 N2 O5'
_chemical_formula_sum            'C23 H22 N2 O5'
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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  1 omega    1.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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  2 omega    1.00   76.00   1.0000    1.0000
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  3 omega   10.00  104.00   1.0000    1.0000
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  4 omega   20.00  104.00   1.0000    1.0000
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  5 omega    1.00   76.00   1.0000    1.0000
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  6 omega   57.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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  7 omega   87.00  178.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
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  8 omega   38.00   91.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
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  9 omega   40.00   98.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
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 10 omega   38.00   91.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 53

 11 omega   40.00   98.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 58

 12 omega   38.00   91.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 53

 13 omega   39.00  110.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
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 14 omega   40.00   98.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 58

 15 omega   87.00  178.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
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 16 omega    6.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   85.0000  -12.8653 30

 17 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000 -180.0000 94

 18 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000  -90.0000 84

 19 omega   18.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   38.0000    0.0000 88

 20 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000   60.0000 94

 21 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -57.0000  -90.0000 84

 22 omega   91.00  176.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
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 23 omega   91.00  154.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
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 24 omega   39.00  110.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -150.0000 71
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
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2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C3(H3), C17(H17), C4(H4), C14(H14), C6(H6), C5(H5), C16(H16),
 C15(H15)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C25(H25A,H25B,H25C)
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