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Information card for entry 1502916
Preview
| Coordinates | 1502916.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (3R*,4S*)-3-Methyl-4-(4-trifluoromethylphenyl)-4-pentanolide |
|---|---|
| Formula | C13 H13 F3 O2 |
| Calculated formula | C13 H13 F3 O2 |
| SMILES | FC(F)(F)c1ccc(cc1)[C@]1(OC(=O)C[C@H]1C)C.FC(F)(F)c1ccc(cc1)[C@@]1(OC(=O)C[C@@H]1C)C |
| Title of publication | Preparation of syn-tertiary homoallylic alcohols utilizing allenyltitanocenes generated by reductive titanation of gamma-trimethylsilylpropargylic carbonates. |
| Authors of publication | Yatsumonji, Yasutaka; Sugita, Takenori; Tsubouchi, Akira; Takeda, Takeshi |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 9 |
| Pages of publication | 1968 - 1971 |
| a | 10.1139 ± 0.0003 Å |
| b | 11.3708 ± 0.0004 Å |
| c | 10.8402 ± 0.0004 Å |
| α | 90° |
| β | 98.848 ± 0.002° |
| γ | 90° |
| Cell volume | 1231.82 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0552 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.133 |
| Weighted residual factors for all reflections included in the refinement | 0.1359 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| 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. |
1502916.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. |
1502916.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502916.cif |
| 36868 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502916 via cif-deposit CGI script. |
1502916.cif |
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