Cascade Michael Addition/Cycloketalization of Cyclic 1,3-Dicarbonyl Compounds: Important Role of the Tethered Alcohol of α,β-Unsaturated Carbonyl Compounds on Reaction Rate and Regioselectivity.
Yao, Hongliang; Song, Liyan; Liu, Yuan; Tong, Rongbiao; The Journal of organic chemistry 79 (2014) 8774–8785; doi:10.1021/jo501604e

data_4029917
_publ_section_title
;
 Cascade Michael Addition/Cycloketalization of Cyclic 1,3-Dicarbonyl
 Compounds: Important Role of the Tethered Alcohol of \a,\b-Unsaturated
 Carbonyl Compounds on Reaction Rate and Regioselectivity.
;
_journal_issue                   18
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8774
_journal_page_last               8785
_journal_paper_doi               10.1021/jo501604e
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C14 H14 O6'
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
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XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
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;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      99.96(17)
_diffrn_detector_area_resol_mean 10.3587
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;
  1 omega   43.00  103.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000  150.0000 60

  2 omega -122.00   -8.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203  -19.0000   60.0000 114

  3 omega  -46.00   23.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
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  4 omega  -49.00    3.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
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  5 omega   24.00   96.00   1.0000    3.0000
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  6 omega   36.00   85.00   1.0000    3.0000
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  7 omega   85.00  159.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
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  8 omega   43.00  141.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
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  9 omega   81.00  128.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -180.0000 47

 10 omega   42.00  116.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   30.0000 74

 11 omega  135.00  170.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -180.0000 35

 12 omega   83.00  162.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -90.0000 79

 13 omega   36.00   87.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  150.0000 51

 14 omega  104.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  111.0000   90.0000 74

 15 omega   29.00  105.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000   90.0000 76

 16 omega   97.00  176.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   81.0000 -131.0000 79

 17 omega   84.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -60.0000 94
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_diffrn_measurement_device       'kappa diffractometer'
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_diffrn_orient_matrix_UB_11      -0.0126862000
_diffrn_orient_matrix_UB_12      0.1325167000
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            colourless
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'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.5199P] where P=(Fo^2^+2Fc^2^)/3'
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4029910--4029917.cif.
;
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