Information card for entry 1552935

Structure parameters

• Formula: C15 H26 O3
• Calculated formula: C15 H26 O3
• SMILES: C1[C@@H](CC[C@]21[C@@H](C[C@@H](C[C@H]2CO)O)C)C(=C)CO
• Title of publication: Melongenaterpenes A–L, Vetispirane-Type Sesquiterpenoids from the Roots of Solanum melongena
• Authors of publication: Yin, Xin; Liu, Yan; Pan, Juan; Ye, Hong-Liang; Sun, Yan; Zhao, Dong-Ying; Kuang, Hai-Xue; Yang, Bing-You
• Journal of publication: Journal of Natural Products
• Year of publication: 2019
• a: 7.157 ± 0.0004 Å
• b: 9.2077 ± 0.0005 Å
• c: 11.239 ± 0.0006 Å
• α: 90°
• β: 99.005 ± 0.003°
• γ: 90°
• Cell volume: 731.52 ± 0.07 ų
• Cell temperature: 220 K
• Ambient diffraction temperature: 220 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: 0.0319
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No