Information card for entry 2015252

Structure parameters

• Common name: Cinnamolide-3β-ol hemihydrate
• Chemical name: 3β-Hydroxy-7-drimen-12,11-olide hemihydrate
• Formula: C30 H46 O7
• Calculated formula: C15 H23 O3.5
• SMILES: O1C[C@H]2C(=CC[C@H]3C([C@@H](O)CC[C@]23C)(C)C)C1=O.O
• Title of publication: Cinnamolid-3β-ol hemihydrate and 3β-hydroxycinnamolide acetate, two drimanolide-class sesquiterpene lactones from <i>Warburgia ugandensis</i>
• Authors of publication: Zhang, Yi-Xun; Jackson, Shauntina H.; Rajab, Mohamed S.; Fronczek, Frank R.; Watkins, Steven F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o219 - o221
• a: 12.875 ± 0.003 Å
• b: 6.153 ± 0.002 Å
• c: 18.268 ± 0.004 Å
• α: 90°
• β: 106.031 ± 0.016°
• γ: 90°
• Cell volume: 1390.9 ± 0.6 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.083
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No