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Information card for entry 1529354
Preview
| Coordinates | 1529354.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H22 O2 Se |
|---|---|
| Calculated formula | C14 H22 O2 Se |
| SMILES | [Se](C1=C(CCCC1)CO)C1=C(CCCC1)CO |
| Title of publication | Synthesis, Structure and Antioxidant Activity of Cyclohexene-Fused Selenuranes and Related Derivatives. |
| Authors of publication | Prasad, Poonam Rajesh; Singh, Harkesh B.; Butcher, Ray J. |
| Journal of publication | Molecules (Basel, Switzerland) |
| Year of publication | 2015 |
| Journal volume | 20 |
| Journal issue | 7 |
| Pages of publication | 12670 - 12685 |
| a | 8.7358 ± 0.0012 Å |
| b | 9.1761 ± 0.0012 Å |
| c | 19.689 ± 0.002 Å |
| α | 90° |
| β | 116.096 ± 0.008° |
| γ | 90° |
| Cell volume | 1417.4 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0888 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.1414 |
| Weighted residual factors for all reflections included in the refinement | 0.1529 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529354.cif |
| 152923 | 2015-08-05 | cif/ Adding structures of 1529354 via cif-deposit CGI script. |
1529354.cif |
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Users of the data should acknowledge the original authors of the
structural data.