Information card for entry 1508557

Structure parameters

• Formula: C15 H28 O4
• Calculated formula: C15 H28 O4
• SMILES: O=C1CC([C@H]2[C@@](C1)(C)[C@H]([C@](O)(CC2)C)CO)(C)C.O
• Title of publication: Sesquiterpenoids from the mangrove-derived endophytic fungus Diaporthe sp.
• Authors of publication: Zang, Le Yun; Wei, Wei; Guo, Ye; Wang, Ting; Jiao, Rui Hua; Ng, Seik Weng; Tan, Ren Xiang; Ge, Hui Ming
• Journal of publication: Journal of natural products
• Year of publication: 2012
• Journal volume: 75
• Journal issue: 10
• Pages of publication: 1744 - 1749
• a: 7.9289 ± 0.0002 Å
• b: 9.7894 ± 0.0002 Å
• c: 19.0738 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1480.49 ± 0.06 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: 0.0459
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No