Information card for entry 2231199

Structure parameters

• Chemical name: (3<i>S</i>,12<i>R</i>,20<i>S</i>,24<i>R</i>)-20,24-Epoxydammarane-3,12,25-triol
• Formula: C30 H52 O4
• Calculated formula: C30 H52 O4
• SMILES: O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C)(C)C)O
• Title of publication: (3<i>S</i>,12<i>R</i>,20<i>S</i>,24<i>R</i>)-20,24-Epoxydammarane-3,12,25-triol
• Authors of publication: Li, Wen-Juan; Guo, Huan-Mei; Ji, Chun-Mei; Bi, Yi; Meng, Qing-Guo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2112
• a: 7.6795 ± 0.0014 Å
• b: 13.067 ± 0.003 Å
• c: 28.084 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2818.2 ± 1 ų
• 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: 0.1026
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes