Information card for entry 2228441

Structure parameters

• Chemical name: 1β,10α:4β,5α-Diepoxy-7α<i>H</i>-germacran-6β-ol monohydrate
• Formula: C15 H28 O4
• Calculated formula: C15 H28 O4
• SMILES: O1[C@]2(CC[C@H]3O[C@@]3(CC[C@H]([C@@H](O)[C@H]12)C(C)C)C)C.O
• Title of publication: 1β,10α:4β,5α-Diepoxy-7α<i>H</i>-germacran-6β-ol monohydrate
• Authors of publication: He, Meng-Hui; Yang, Quan; Sun, Jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3263
• a: 8.087 ± 0.002 Å
• b: 11.38 ± 0.003 Å
• c: 16.943 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1559.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0892
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes