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Information card for entry 7157318
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| Coordinates | 7157318.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | cage ketone |
|---|---|
| Chemical name | methyl 4,5a-dimethyl-5-oxooctahydro-1H-1,3-methanocyclobuta[cd]pentalene-6-carboxylate |
| Formula | C14 H18 O3 |
| Calculated formula | C14 H18 O3 |
| Title of publication | A new skeletal rearrangement of 1,7-dimethyl Cookson's cage dione catalyzed by a Lewis acid. |
| Authors of publication | Kotha, Sambasivarao; Cheekatla, Subba Rao |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 7 |
| Pages of publication | 1377 - 1383 |
| a | 6.586 ± 0.0004 Å |
| b | 17.7133 ± 0.001 Å |
| c | 10.0216 ± 0.0008 Å |
| α | 90° |
| β | 92.235 ± 0.007° |
| γ | 90° |
| Cell volume | 1168.23 ± 0.13 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0777 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.1268 |
| Weighted residual factors for all reflections included in the refinement | 0.1468 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157318.cif |
| 249043 | 2020-03-05 | cif/ Updating files of 7157317, 7157318 Original log message: Adding full bibliography for 7157317--7157318.cif. |
7157318.cif |
| 247111 | 2020-01-23 | cif/ Adding structures of 7157317, 7157318 via cif-deposit CGI script. |
7157318.cif |
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Users of the data should acknowledge the original authors of the
structural data.