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Information card for entry 4025254
Preview
| Coordinates | 4025254.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (S*)-3-bromo-5-((R*)-1-cyclohexyl-3-oxobutyl)-5-methyl-5H-furan-2-one |
|---|---|
| Formula | C15 H21 Br O3 |
| Calculated formula | C15 H21 Br O3 |
| SMILES | BrC1=C[C@@]([C@@H](C2CCCCC2)CC(=O)C)(C)OC1=O.BrC1=C[C@]([C@H](C2CCCCC2)CC(=O)C)(C)OC1=O |
| Title of publication | Highly Effective Vinylogous Mukaiyama-Michael Reaction Catalyzed by Silyl Methide Species Generated from 1,1,3,3-Tetrakis(trifluoromethanesulfonyl)propane |
| Authors of publication | Arata Takahashi; Hikaru Yanai; Min Zhang; Takaaki Sonoda; Masaaki Mishima; Takeo Taguchi |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 1259 - 1265 |
| a | 20.354 ± 0.006 Å |
| b | 10.517 ± 0.003 Å |
| c | 7.131 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1526.5 ± 0.8 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0306 |
| Residual factor for significantly intense reflections | 0.0259 |
| Weighted residual factors for significantly intense reflections | 0.0625 |
| Weighted residual factors for all reflections included in the refinement | 0.0646 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4025254.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025254.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025254.cif |
| 11027 | 2011-02-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4025254 via cif-deposit CGI script. |
4025254.cif |
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