Information card for entry 1516010

Structure parameters

• Formula: C15 H21 O3
• Calculated formula: C15 H21 O3
• SMILES: O=C1C=C2[C@@H](CC[C@H]3[C@]2(O)[C@H](OC3(C)C)[C@@H]1C)C
• Title of publication: Sesquiterpenes and alkaloids from the roots of Alangium chinense.
• Authors of publication: Zhang, Yan; Liu, Yun-Bao; Li, Yong; Ma, Shuang-Gang; Li, Li; Qu, Jing; Zhang, Dan; Chen, Xiao-Guang; Jiang, Jian-Dong; Yu, Shi-Shan
• Journal of publication: Journal of natural products
• Year of publication: 2013
• Journal volume: 76
• Journal issue: 6
• Pages of publication: 1058 - 1063
• a: 9.003 ± 0.003 Å
• b: 8.28 ± 0.005 Å
• c: 18.182 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1355.4 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0516
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No