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Information card for entry 4118179
Preview
Coordinates | 4118179.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H22 O3 |
---|---|
Calculated formula | C21 H22 O3 |
SMILES | c1ccccc1/C=C/[C@@]([C@@H](/C=C/C)c1ccccc1)(C(=O)OC)O |
Title of publication | Highly Stereoselective C-C Bond Formation by Rhodium-Catalyzed Tandem Ylide Formation/[2,3]-Sigmatropic Rearrangement between Donor/Acceptor Carbenoids and Chiral Allylic Alcohols |
Authors of publication | Zhanjie Li; Brendan T. Parr; Huw M. L. Davies |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2012 |
Journal volume | 134 |
Pages of publication | 10942 - 10946 |
a | 11.1117 ± 0.0005 Å |
b | 5.5288 ± 0.0003 Å |
c | 14.6321 ± 0.0007 Å |
α | 90° |
β | 104.084 ± 0.002° |
γ | 90° |
Cell volume | 871.89 ± 0.07 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0258 |
Residual factor for significantly intense reflections | 0.0254 |
Weighted residual factors for significantly intense reflections | 0.0692 |
Weighted residual factors for all reflections included in the refinement | 0.0697 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178952 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/81. |
4118179.cif |
75700 | 2013-03-12 | cif/ Adding structures of 4118179 via cif-deposit CGI script. |
4118179.cif |
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Users of the data should acknowledge the original authors of the
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