Information card for entry 1503689

Structure parameters

• Formula: C12 H18 N0 O7
• Calculated formula: C12 H18 O7
• SMILES: O1[C@H]([C@H]2O[C@@H]3[C@@H](CC(=O)O[C@@H]3C)[C@H]2C1=O)[C@H](O)C.O
• Title of publication: Lactones from Angiopteris caudatiformis.
• Authors of publication: Yu, Yong-Ming; Yang, Jun-Shan; Peng, Chao-Zhong; Caer, Valerie; Cong, Pu-Zhu; Zou, Zhong-Mei; Lu, Yang; Yang, Shi-Ying; Gu, Yu-Cheng
• Journal of publication: Journal of natural products
• Year of publication: 2009
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 921 - 924
• a: 5.481 ± 0.001 Å
• b: 9.784 ± 0.001 Å
• c: 24.207 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1298.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.039
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No