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Information card for entry 1559083
Preview
| Coordinates | 1559083.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5β-Cholestane-3β,6β-diol |
|---|---|
| Formula | C27 H47 D O2 |
| Calculated formula | C27 H47 D O2 |
| 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 | 8.1858 ± 0.0003 Å |
| b | 10.4115 ± 0.0006 Å |
| c | 30.9258 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2635.7 ± 0.2 Å3 |
| Cell temperature | 295 ± 1 K |
| Ambient diffraction temperature | 295 ± 1 K |
| Number of distinct elements | 4 |
| 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 | 0.1241 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1181 |
| Weighted residual factors for all reflections included in the refinement | 0.1381 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.811 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.56083 Å |
| Diffraction radiation type | AgKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1559083.cif |
| 260727 | 2021-01-07 | cif/ Updating files of 1559081, 1559082, 1559083, 1559084 Original log message: Adding full bibliography for 1559081--1559084.cif. |
1559083.cif |
| 256414 | 2020-09-15 | cif/ Adding structures of 1559081, 1559082, 1559083, 1559084 via cif-deposit CGI script. |
1559083.cif |
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Users of the data should acknowledge the original authors of the
structural data.