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Information card for entry 4025252
Preview
| Coordinates | 4025252.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (S*)-3-bromo-5-((R*)-1-cyclohexyl-4,4-dimethyl-3-oxopentyl)-5H-furan-2-one |
|---|---|
| Formula | C17 H25 Br O3 |
| Calculated formula | C17 H25 Br O3 |
| SMILES | BrC1=C[C@H]([C@H](CC(=O)C(C)(C)C)C2CCCCC2)OC1=O.BrC1=C[C@@H]([C@@H](CC(=O)C(C)(C)C)C2CCCCC2)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 | 9.477 ± 0.003 Å |
| b | 10.226 ± 0.003 Å |
| c | 17.617 ± 0.005 Å |
| α | 90° |
| β | 93.78 ± 0.003° |
| γ | 90° |
| Cell volume | 1703.6 ± 0.9 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178431 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/52. |
4025252.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025252.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025252.cif |
| 11025 | 2011-02-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4025252 via cif-deposit CGI script. |
4025252.cif |
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