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Information card for entry 4108394
Preview
| Coordinates | 4108394.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | PIIV15 |
|---|---|
| Chemical name | dimethyl 6-acetyl-3a-methyl-8-methylideneoctahydroazulene- 2,2(1H)-dicarboxylate |
| Formula | C18 H24 O5 |
| Calculated formula | C18 H24 O5 |
| SMILES | O(C(=O)C1(C(=O)OC)C[C@H]2[C@@](CC=C(C(=O)C)CC2=C)(C)C1)C.O(C(=O)C1(C(=O)OC)C[C@@H]2[C@](CC=C(C(=O)C)CC2=C)(C)C1)C |
| Title of publication | Intermolecular Rhodium-Catalyzed [3+2+2] Carbocyclization of Alkenylidenecyclopropanes with Activated Alkynes: Regio- and Diastereoselective Construction of cis-Fused Bicycloheptadienes |
| Authors of publication | P. Andrew Evans; Phillip A. Inglesby |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 12838 - 12839 |
| a | 13.651 ± 0.003 Å |
| b | 11.617 ± 0.002 Å |
| c | 11.148 ± 0.002 Å |
| α | 90° |
| β | 103.73 ± 0.03° |
| γ | 90° |
| Cell volume | 1717.4 ± 0.6 Å3 |
| Cell temperature | 211 ± 2 K |
| Ambient diffraction temperature | 211 ± 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 | 0.0819 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.0805 |
| Weighted residual factors for all reflections included in the refinement | 0.0891 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.832 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4108394.cif |
| 178829 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/83. |
4108394.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108394.cif |
| 56748 | 2012-05-15 | cif/ Adding structures of 4108394 via cif-deposit CGI script. |
4108394.cif |
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