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Information card for entry 4025251
Preview
| Coordinates | 4025251.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (R*)-3-bromo-5-((S*)-1-cyclohexyl-3-oxobutyl)-5H-furan-2-one |
|---|---|
| Formula | C14 H19 Br O3 |
| Calculated formula | C14 H19 Br O3 |
| SMILES | BrC1=C[C@H](OC1=O)[C@@H](CC(=O)C)C1CCCCC1.BrC1=C[C@@H](OC1=O)[C@H](CC(=O)C)C1CCCCC1 |
| 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 | 6.2821 ± 0.0012 Å |
| b | 15.603 ± 0.003 Å |
| c | 14.722 ± 0.003 Å |
| α | 90° |
| β | 101.736 ± 0.002° |
| γ | 90° |
| Cell volume | 1412.9 ± 0.5 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0318 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.0707 |
| Weighted residual factors for all reflections included in the refinement | 0.0729 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| 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. |
4025251.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025251.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025251.cif |
| 11024 | 2011-02-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4025251 via cif-deposit CGI script. |
4025251.cif |
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