Information card for entry 2200433

Structure parameters

• 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 ų
• 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