Information card for entry 1518388

Structure parameters

• Formula: C21 H30 O4
• Calculated formula: C21 H30 O4
• SMILES: OC(=O)CC[C@@]1(O[C@@H](C2=C1C(=O)[C@H]1[C@@H](CC[C@@H]1C)[C@@H]2C)C=C(C)C)C
• Title of publication: Unraveling the metabolic pathway in Leucosceptrum canum by isolation of new defensive leucosceptroid degradation products and biomimetic model synthesis.
• Authors of publication: Luo, Shi-Hong; Hugelshofer, Cedric L.; Hua, Juan; Jing, Shu-Xi; Li, Chun-Huan; Liu, Yan; Li, Xiao-Nian; Zhao, Xu; Magauer, Thomas; Li, Sheng-Hong
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 6416 - 6419
• a: 10.142 ± 0.002 Å
• b: 10.495 ± 0.002 Å
• c: 36.579 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3893.5 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1577
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No