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Information card for entry 2101208
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| Coordinates | 2101208.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 5-acetyl-1,1,2,3,3-pentamethylindan |
|---|---|
| Formula | C16 H22 O |
| Calculated formula | C16 H22 O |
| SMILES | C1(C(C(c2cc(ccc12)C(=O)C)(C)C)C)(C)C |
| Title of publication | Crystal studies of musk compounds. VIII. Structures of five homologues of musk phantolid |
| Authors of publication | De Ridder, Dirk J.A.^3^; Čapková, Pavla^4^; Hatjisymeon, Kostas^5^; Fraanje, Jan; Schenk, Henk |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1994 |
| Journal volume | 50 |
| Journal issue | 5 |
| Pages of publication | 607 - 616 |
| a | 8.232 ± 0.002 Å |
| b | 11.277 ± 0.001 Å |
| c | 15.448 ± 0.003 Å |
| α | 90° |
| β | 105.15 ± 0.02° |
| γ | 90° |
| Cell volume | 1384.2 ± 0.5 Å3 |
| Cell temperature | 188 K |
| Ambient diffraction temperature | 188 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for all reflections | 0.072 |
| Weighted residual factors for significantly intense reflections | 0.072 |
| Goodness-of-fit parameter for all reflections | 0.203 |
| Goodness-of-fit parameter for significantly intense reflections | 0.203 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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