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Information card for entry 2206765
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| Coordinates | 2206765.cif |
|---|---|
| Structure factors | 2206765.hkl |
| Original IUCr paper | HTML |
| Chemical name | 17a-Methyl-4-androstene-3b,17b-diol monohydrate |
|---|---|
| Formula | C20 H34 O3 |
| Calculated formula | C20 H34 O3 |
| SMILES | O[C@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C)C)C.O |
| Title of publication | 17a-Methyl-4-androstene-3b,17b-diol monohydrate |
| Authors of publication | Chun-Nian Xia; Wei-Xiao Hu; Wei Zhou |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 9 |
| Pages of publication | o2896 - o2898 |
| a | 6.812 ± 0.003 Å |
| b | 12.082 ± 0.005 Å |
| c | 22.802 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1876.7 ± 1.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0573 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0854 |
| Weighted residual factors for all reflections included in the refinement | 0.0962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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