Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1559081
Preview
| Coordinates | 1559081.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (25R)-5α-Spirostan-3β,5-diol |
|---|---|
| Formula | C27 H45 O4.5 |
| Calculated formula | C27 H45 O4.5 |
| SMILES | C1C[C@H](O)C[C@@]2(CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@@H]2O[C@@]3([C@H]([C@H]12)C)CC[C@H](CO3)C)C)O.O |
| Title of publication | trans-Hydroboration–oxidation products in Δ5-steroids via a hydroboration-retro-hydroboration mechanism |
| Authors of publication | Hilario-Martínez, J. Ciciolil; Murillo, Fernando; García-Méndez, Jair; Dzib, Eugenia; Sandoval-Ramírez, Jesús; Muñoz-Hernández, Miguel Ángel; Bernès, Sylvain; Kürti, László; Duarte, Fernanda; Merino, Gabriel; Fernández-Herrera, María A. |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 47 |
| Pages of publication | 12764 - 12768 |
| a | 11.3797 ± 0.001 Å |
| b | 8.082 ± 0.0004 Å |
| c | 28.058 ± 0.002 Å |
| α | 90° |
| β | 99.811 ± 0.006° |
| γ | 90° |
| Cell volume | 2542.8 ± 0.3 Å3 |
| Cell temperature | 295 ± 1 K |
| Ambient diffraction temperature | 295 ± 1 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 | 0.1376 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0571 |
| Weighted residual factors for all reflections included in the refinement | 0.0698 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.602 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.56083 Å |
| Diffraction radiation type | AgKα |
| 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. |
1559081.cif |
| 260727 | 2021-01-07 | cif/ Updating files of 1559081, 1559082, 1559083, 1559084 Original log message: Adding full bibliography for 1559081--1559084.cif. |
1559081.cif |
| 256414 | 2020-09-15 | cif/ Adding structures of 1559081, 1559082, 1559083, 1559084 via cif-deposit CGI script. |
1559081.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.