Information card for entry 1553317

Structure parameters

• Formula: C15 H24 O2
• Calculated formula: C15 H24 O2
• SMILES: O[C@]1(CC[C@@]23O[C@]13C[C@H](C(=C)C)CC[C@@H]2C)C
• Title of publication: Absolute Configurations and Bioactivities of Guaiane-Type Sesquiterpenoids Isolated from Pogostemon cablin.
• Authors of publication: Zhou, Qin-Mei; Chen, Ming-Hua; Li, Xiao-Hong; Peng, Cheng; Lin, Da-Sheng; Li, Xiao-Nian; He, Yang; Xiong, Liang
• Journal of publication: Journal of natural products
• Year of publication: 2018
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 1919 - 1927
• a: 7.5723 ± 0.0008 Å
• b: 9.7359 ± 0.0012 Å
• c: 9.3881 ± 0.0011 Å
• α: 90°
• β: 102.926 ± 0.007°
• γ: 90°
• Cell volume: 674.58 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1327
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.2031
• Weighted residual factors for all reflections included in the refinement: 0.2664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No