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Information card for entry 1555109
Preview
| Coordinates | 1555109.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (1S,2R,6R,8R)-5,7,9-trioxatricyclo[6.3.0.0^2,6^]undecan-4-one |
|---|---|
| Formula | C8 H10 O4 |
| Calculated formula | C8 H10 O4 |
| SMILES | O1[C@H]2O[C@H]3OCC[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 | 5.3883 ± 0.0011 Å |
| b | 12.812 ± 0.002 Å |
| c | 6.0438 ± 0.0013 Å |
| α | 90° |
| β | 114.32 ± 0.03° |
| γ | 90° |
| Cell volume | 380.21 ± 0.16 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0459 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1133 |
| Weighted residual factors for all reflections included in the refinement | 0.1164 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| 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. |
1555109.cif |
| 238325 | 2019-11-24 | cif/ Adding structures of 1555105, 1555106, 1555107, 1555108, 1555109 via cif-deposit CGI script. |
1555109.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.