Information card for entry 1553314

Structure parameters

• Formula: C15 H24 O2
• Calculated formula: C15 H24 O2
• SMILES: O[C@H]1[C@@H]([C@@H]2C[C@H](C(=C)C)CC[C@@](O)(C2=C1)C)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: 5.8459 ± 0.0002 Å
• b: 7.8647 ± 0.0003 Å
• c: 14.9863 ± 0.0005 Å
• α: 90°
• β: 96.369 ± 0.001°
• γ: 90°
• Cell volume: 684.76 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0321
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No