Information card for entry 1504448

Structure parameters

• Formula: C12 H16 O6
• Calculated formula: C12 H16 O6
• SMILES: C1(=O)[C@@H]2[C@H](/C=C/[C@@H]([C@@H](C[C@@H](C)O1)OC(=O)C)O)O2
• Title of publication: Ten-membered lactones from Phomopsis sp., an endophytic fungus of Azadirachta indica.
• Authors of publication: Wu, Shao-Hua; Chen, You-Wei; Shao, Shi-Cheng; Wang, Li-Dong; Li, Zhi-Ying; Yang, Li-Yuan; Li, Shao-Lan; Huang, Rong
• Journal of publication: Journal of natural products
• Year of publication: 2008
• Journal volume: 71
• Journal issue: 4
• Pages of publication: 731 - 734
• a: 7.5444 ± 0.0007 Å
• b: 9.8302 ± 0.0009 Å
• c: 16.6997 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1238.5 ± 0.2 ų
• Cell temperature: 571 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No