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Information card for entry 1555108
Preview
| Coordinates | 1555108.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (1R,2R,6R,8S)-5,7,9-trioxatricyclo[6.4.0.0^2,6^]dodecan-4-one |
|---|---|
| Formula | C9 H12 O4 |
| Calculated formula | C9 H12 O4 |
| SMILES | O1[C@H]2O[C@@H]3OCCC[C@@H]3[C@H]2CC1=O |
| Title of publication | Regenerative γ-Lactone Annulations: A Modular, Iterative Approach to Oligo-tetrahydrofuran Molecular Stairs and Related Frameworks. |
| Authors of publication | Rashid, Showkat; Bhat, Bilal A.; Mehta, Goverdhan |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 14 |
| Pages of publication | 3604 - 3607 |
| a | 6.345 ± 0.001 Å |
| b | 8.9881 ± 0.0015 Å |
| c | 15.108 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 861.6 ± 0.3 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0357 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0865 |
| Weighted residual factors for all reflections included in the refinement | 0.0875 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKa |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555108.cif |
| 238325 | 2019-11-24 | cif/ Adding structures of 1555105, 1555106, 1555107, 1555108, 1555109 via cif-deposit CGI script. |
1555108.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.