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Information card for entry 1529356
Preview
| Coordinates | 1529356.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H16 O4 Se |
|---|---|
| Calculated formula | C14 H16 O4 Se |
| SMILES | [Se]12(OC(=O)C3=C1CCCC3)OC(=O)C1=C2CCCC1 |
| 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 | 15.034 ± 0.0013 Å |
| b | 8.5925 ± 0.0007 Å |
| c | 10.4102 ± 0.0008 Å |
| α | 90° |
| β | 112.358 ± 0.004° |
| γ | 90° |
| Cell volume | 1243.69 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0269 |
| Residual factor for significantly intense reflections | 0.0237 |
| Weighted residual factors for significantly intense reflections | 0.0597 |
| Weighted residual factors for all reflections included in the refinement | 0.0609 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1529356.cif |
| 215051 | 2019-05-13 | cif/1 Fixing Z values and formulae |
1529356.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529356.cif |
| 152925 | 2015-08-05 | cif/ Adding structures of 1529356 via cif-deposit CGI script. |
1529356.cif |
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Users of the data should acknowledge the original authors of the
structural data.