Information card for entry 7152969

Structure parameters

• Formula: C16 H30 O3
• Calculated formula: C16 H30 O3
• SMILES: O[C@H]1C(=C)CCC=C(C[C@H](O)CC(C1)(C)C)C.CO
• Title of publication: Humulane-type sesquiterpenoids from Pilea cavaleriei subsp. crenata.
• Authors of publication: Liao, Cang-Song; Tang, Chun-Ping; Yao, Sheng; Ye, Yang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 29
• Pages of publication: 4840 - 4846
• a: 33.5085 ± 0.0013 Å
• b: 6.1892 ± 0.0002 Å
• c: 8.0369 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1666.78 ± 0.1 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0526
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No