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Information card for entry 1502243
Preview
| Coordinates | 1502243.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | methyl (1,3-dimethyl-2-oxo-4,5-diphenylcyclopentyl)acetate |
|---|---|
| Formula | C22 H24 O3 |
| Calculated formula | C22 H24 O3 |
| SMILES | O=C1[C@]([C@@H]([C@H]([C@@H]1C)c1ccccc1)c1ccccc1)(CC(=O)OC)C.O=C1[C@@]([C@H]([C@@H]([C@H]1C)c1ccccc1)c1ccccc1)(CC(=O)OC)C |
| Title of publication | Homologous Mukaiyama reactions via trapping of the Nazarov intermediate with silyloxyalkenes. |
| Authors of publication | Wu, Yen-Ku; McDonald, Robert; West, F. G. |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 14 |
| Pages of publication | 3584 - 3587 |
| a | 11.6158 ± 0.0005 Å |
| b | 10.8562 ± 0.0004 Å |
| c | 14.9637 ± 0.0006 Å |
| α | 90° |
| β | 98.5362 ± 0.0005° |
| γ | 90° |
| Cell volume | 1866.07 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0419 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502243.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502243.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502243.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502243.cif |
| 35551 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502243, 1502244 via cif-deposit CGI script. |
1502243.cif |
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Users of the data should acknowledge the original authors of the
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