Information card for entry 1503693

Structure parameters

• Formula: C11 H20 O2
• Calculated formula: C11 H20 O2
• SMILES: O[C@@H]1C[C@H]([C@H](O)CC1)CC=C(C)C
• Title of publication: Speciosins A-K, oxygenated cyclohexanoids from the basidiomycete Hexagonia speciosa.
• Authors of publication: Jiang, Meng-Yuan; Zhang, Ling; Liu, Rong; Dong, Ze-Jun; Liu, Ji-Kai
• Journal of publication: Journal of natural products
• Year of publication: 2009
• Journal volume: 72
• Journal issue: 8
• Pages of publication: 1405 - 1409
• a: 6.1288 ± 0.0018 Å
• b: 7.166 ± 0.002 Å
• c: 12.816 ± 0.004 Å
• α: 90°
• β: 102.805 ± 0.004°
• γ: 90°
• Cell volume: 548.9 ± 0.3 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: 0.1649
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1839
• Weighted residual factors for all reflections included in the refinement: 0.2199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No