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Information card for entry 7242345
Preview
| Coordinates | 7242345.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Nil |
|---|---|
| Chemical name | (2S,3aR,6S,7aR,8S)-2-(iodomethyl)-6,7,7-trimethylhexahydro-2H-3a,6-methanobenzofuran-8-ol |
| Formula | C13 H21 I O2 |
| Calculated formula | C13 H21 I O2 |
| SMILES | IC[C@H]1O[C@@H]2C([C@@]3([C@H](O)[C@]2(CC3)C1)C)(C)C |
| Title of publication | Studies in the rearrangement reactions involving camphorquinone |
| Authors of publication | Rao, H. Surya Prakash; Saha, Ahana; Vijjapu, Satish |
| Journal of publication | RSC Advances |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 13 |
| Pages of publication | 7180 - 7186 |
| a | 11.3843 ± 0.0005 Å |
| b | 11.4267 ± 0.0005 Å |
| c | 11.6597 ± 0.0005 Å |
| α | 99.91 ± 0.002° |
| β | 106.378 ± 0.002° |
| γ | 95.26 ± 0.002° |
| Cell volume | 1417.63 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.065 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1656 |
| Weighted residual factors for all reflections included in the refinement | 0.1725 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242345.cif |
| 262464 | 2021-03-05 | cif/ Adding structures of 7242345, 7242346 via cif-deposit CGI script. |
7242345.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.