Information card for entry 2221266

Structure parameters

• Common name: 3-hydroxyurs-28,13-olide
• Chemical name: (1<i>S</i>*,2<i>R</i>*,4a<i>S</i>*,6a<i>S</i>*,6b<i>R</i>*,10<i>S</i>*, 12a<i>R</i>*,14a<i>S</i>*)-10-Hydroxy-1,2,6a,6b,9,9,12a- heptamethylperhydropicene-4a,14a-carbolactone
• Formula: C30 H48 O3
• Calculated formula: C30 H48 O3
• SMILES: O1[C@@]23CC[C@@H]4[C@](CC[C@@H]5C([C@H](O)CC[C@@]45C)(C)C)([C@]2(CC[C@]2([C@@H]3[C@@H]([C@H](CC2)C)C)C1=O)C)C
• Title of publication: (1<i>S</i>*,2<i>R</i>*,4a<i>S</i>*,6a<i>S</i>*,6b<i>R</i>*,10<i>S</i>*,12a<i>R</i>*,14a<i>S</i>*)-10-Hydroxy-1,2,6a,6b,9,9,12a-heptamethylperhydropicene-4a,14a-carbolactone
• Authors of publication: Ou-yang, Dan-Wei; Gao, Jian-Ping; Li, Qing-Shan; Guo, Jian-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o753
• a: 8.156 ± 0.003 Å
• b: 12.005 ± 0.005 Å
• c: 13.475 ± 0.005 Å
• α: 90°
• β: 90.52 ± 0.007°
• γ: 90°
• Cell volume: 1319.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes