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Information card for entry 2010194
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| Coordinates | 2010194.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | monoacetylparacyclophane |
|---|---|
| Chemical name | 4-acetyl(2.2)paracyclophane |
| Formula | C18 H18 O |
| Calculated formula | C18 H18 O |
| SMILES | c12c(cc(cc1)CCc1ccc(CC2)cc1)C(=O)C |
| Title of publication | 5-Acetyl[2.2]paracyclophane |
| Authors of publication | Lindeman, Sergey V.; Struchkov, Yuri T.; Guryshev, Vyacheslav N. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1994 |
| Journal volume | 50 |
| Journal issue | 11 |
| Pages of publication | 1747 - 1749 |
| a | 14.724 ± 0.003 Å |
| b | 7.621 ± 0.002 Å |
| c | 11.844 ± 0.002 Å |
| α | 90° |
| β | 95.17 ± 0.03° |
| γ | 90° |
| Cell volume | 1323.6 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0606 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for all reflections | 0.1668 |
| Weighted residual factors for significantly intense reflections | 0.1461 |
| Goodness-of-fit parameter for all reflections | 1.057 |
| Goodness-of-fit parameter for significantly intense reflections | 1.056 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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