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Information card for entry 7121864
Preview
| Coordinates | 7121864.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (7S,7aS)-dimethyl 7-acetoxy-3,7,7a-trimethyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5(2H)-dicarboxylate |
|---|---|
| Formula | C18 H24 O7 |
| Calculated formula | C18 H24 O7 |
| Title of publication | Rhodium-catalyzed [(3+2)+1] carbocyclizations of alkynylidenecyclopropanes with carbon monoxide: construction of polysubstituted bicyclohexa-2,5-dienones. |
| Authors of publication | Burnie, Andrew J.; Evans, P. Andrew |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 55 |
| Pages of publication | 7621 - 7624 |
| a | 7.31 ± 0.0005 Å |
| b | 24.5621 ± 0.0013 Å |
| c | 10.1151 ± 0.0007 Å |
| α | 90° |
| β | 91.383 ± 0.002° |
| γ | 90° |
| Cell volume | 1815.6 ± 0.2 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.0574 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121864.cif |
| 228055 | 2019-11-17 | cif/ Updating files of 7121864 Original log message: Adding full bibliography for 7121864.cif. |
7121864.cif |
| 208573 | 2018-06-21 | cif/ Adding structures of 7121864 via cif-deposit CGI script. |
7121864.cif |
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Users of the data should acknowledge the original authors of the
structural data.