Information card for entry 2013947

Structure parameters

• Chemical name: 3β,6β-dihydroxy-olean-12-en-27-oic acid
• Formula: C30 H48 O4
• Calculated formula: C30 H48 O4
• SMILES: O[C@H]1CC[C@]2([C@H](C1(C)C)[C@H](O)C[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C)C(=O)O)C)C
• Title of publication: 3β,6β-Dihydroxyolean-12-en-27-oic acid: a cytotoxic and apoptosis-inducing oleanane triterpenoid from the rhizome of <i>Astilbe chinensis</i>
• Authors of publication: Hong-Xiang Sun; Yuan-Jiang Pan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o300 - o302
• a: 12.016 ± 0.002 Å
• b: 14.141 ± 0.002 Å
• c: 15.406 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2617.8 ± 0.7 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 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: 0.0484
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes