Information card for entry 2208104

Structure parameters

• Common name: inotodiol
• Chemical name: (10S,13R,14R)-17-(2-Hydroxy-1,5-dimethylhex-4-enyl)-4,4,10,13,14- pentamethyl-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H- cyclopenta[a]phenanthren-3-ol
• Formula: C30 H50 O2
• Calculated formula: C30 H50 O2
• SMILES: O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CCC1=C2CC[C@@]2([C@@]1(CC[C@H]2[C@H]([C@@H](O)CC=C(C)C)C)C)C)C
• Title of publication: (10<i>S</i>,13<i>R</i>,14<i>R</i>)-17-(2-Hydroxy-1,5-dimethylhex-4-enyl)-4,4,10,13,14-pentamethyl-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-3-ol
• Authors of publication: Weifa Zheng; Tong Liu; Changsheng Yao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o733 - o734
• a: 7.4504 ± 0.0011 Å
• b: 12.746 ± 0.002 Å
• c: 28.639 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2719.6 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1265
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes