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Information card for entry 2311436
Preview
| Coordinates | 2311436.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 9α,11α-Epoxy-5α-cholest-7-ene-3β,5,6α-triol 3,6-diacetate |
|---|---|
| Formula | C31 H48 O6 |
| Calculated formula | C31 H48 O6 |
| Title of publication | Crystal structure of an ep-oxy-sterol: 9α,11α-ep-oxy-5α-cholest-7-ene-3β,5,6α-triol 3,6-di-acetate. |
| Authors of publication | Piccialli, Vincenzo; Tuzi, Angela; Centore, Roberto |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 11 |
| Pages of publication | 1603 - 1606 |
| a | 9.899 ± 0.0013 Å |
| b | 10.103 ± 0.0016 Å |
| c | 28.961 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2896.4 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1117 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.1212 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311436.cif |
| 245884 | 2019-12-25 | cif/ Adding structures of 2311436 via cif-deposit CGI script. |
2311436.cif |
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Users of the data should acknowledge the original authors of the
structural data.