Information card for entry 1504447

Structure parameters

• Formula: C12 H20 O7
• Calculated formula: C12 H20 O7
• SMILES: [C@H]1(C[C@H](C(=O)C[C@H](CCC(=O)O1)O)OC(=O)C)C.O
• 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: 7.127 ± 0.0008 Å
• b: 13.9423 ± 0.0016 Å
• c: 14.4961 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1440.4 ± 0.3 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: 0.0889
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1061
• 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