Asymmetric [4 + 2] cycloadditions with 3-furfural derivatives and α-cyano-α,β-unsaturated ketones
Duan, Chuan-Qi; He, Xiao-Long; Du, Wei; Chen, Ying-Chun; Organic Chemistry Frontiers 5 (2018) 2057–; doi:10.1039/C8QO00351C

data_1554316
_publ_section_title
;
 Asymmetric [4 + 2] cycloadditions with 3-furfural derivatives and
 \a-cyano-\a,\b-unsaturated ketones
;
_journal_issue                   13
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              2057
_journal_paper_doi               10.1039/C8QO00351C
_journal_volume                  5
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C29 H23 N O4, C3 H8 O'
_chemical_formula_sum            'C32 H31 N O5'
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Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
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2018-04-05 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;
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_computing_cell_refinement
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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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_computing_data_collection
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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,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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  1 omega   10.00  104.00   1.0000    2.0200
omega____ theta____ kappa____ phi______ frames
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  2 omega   18.00  106.00   1.0000    2.0200
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  3 omega   18.00  106.00   1.0000    2.0200
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  4 omega   18.00  106.00   1.0000    2.0200
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  5 omega  -33.00   55.00   1.0000    2.0200
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -38.0000 -120.0000 88

  6 omega  -31.00   53.00   1.0000    2.0200
omega____ theta____ kappa____ phi______ frames
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  7 omega    1.00   75.00   1.0000    2.0200
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  8 omega  -31.00   53.00   1.0000    2.0200
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  9 omega   20.00  104.00   1.0000    2.0200
omega____ theta____ kappa____ phi______ frames
    -       36.4171   57.0000  150.0000 84

 10 omega   81.00  176.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 95

 11 omega   81.00  176.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 95

 12 omega   38.00   91.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 53

 13 omega   87.00  178.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
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 14 omega   38.00   91.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 53

 15 omega   40.00  135.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 95

 16 omega   87.00  178.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -120.0000 91

 17 omega   81.00  176.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 95

 18 omega   87.00  178.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -90.0000 91

 19 omega   38.00  116.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 78

 20 omega   90.00  175.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -120.0000 85

 21 omega   85.00  119.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
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 22 omega  130.00  173.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 43

 23 omega   89.00  115.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -150.0000 26

 24 omega   81.00  107.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 26

 25 omega   38.00   63.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  -90.0000 25
;
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_diffrn_radiation_monochromator  graphite
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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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'clear light colourless'
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'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
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'w=1/[\s^2^(Fo^2^)+(0.0874P)^2^+0.1420P] 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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00I(H00I), C00X(H00X)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00H(H00H), C00J(H00J), C00L(H00L), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z)
2.c Idealised Me refined as rotating group:
 C010(H01d,H01e,H01f), C011(H01a,H01b,H01c), C012(H01g,H01h,H01i)
2.d Idealised tetrahedral OH refined as rotating group:
 O001(H001), O003(H003)
;
_olex2_date_sample_data_collection 2017-08-23
_olex2_submission_special_instructions 'No special instructions were received'