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Information card for entry 2200433
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| Coordinates | 2200433.cif |
|---|---|
| Structure factors | 2200433.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2α,3α,5α,20S,22S)-2,3,5,14,20,20,24-Heptahydroxycholest-7-en-6-one monohydrate |
|---|---|
| Formula | C27 H46 O9 |
| Calculated formula | C27 H46 O9 |
| SMILES | O[C@@H]1C[C@@]2([C@](O)(C[C@@H]1O)C(=O)C=C1[C@H]2CC[C@@]2([C@]1(O)CC[C@H]2[C@@](O)(C)[C@@H](O)CCC(O)(C)C)C)C.O |
| Title of publication | (2α,3α,5α,20<i>S</i>,22<i>S</i>)-2,3,5,14,20,20,24-Heptahydroxycholest-7-en-6-one monohydrate |
| Authors of publication | Pan, Yuan-Jiang; Zhou, Hui; Shi, Hao; Lv, Shu-Ming; Jin, Zhi-Min |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 9 |
| Pages of publication | o849 - o851 |
| a | 7.153 ± 0.001 Å |
| b | 10.29 ± 0.002 Å |
| c | 37.22 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2739.6 ± 0.9 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 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 | 0.0993 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for all reflections included in the refinement | 0.0643 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.801 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
structural data.