Information card for entry 1504451

Structure parameters

• Formula: C16 H24 O6
• Calculated formula: C16 H24 O6
• SMILES: O=C1CC(OC2=C1C[C@@H]1O[C@H](C[C@@]1(O)[C@H]2O)C(O)(C)C)(C)C
• Title of publication: Pestalotheols A-D, bioactive metabolites from the plant endophytic fungus Pestalotiopsis theae.
• Authors of publication: Li, Erwei; Tian, Renrong; Liu, Shuchun; Chen, Xulin; Guo, Liangdong; Che, Yongsheng
• Journal of publication: Journal of natural products
• Year of publication: 2008
• Journal volume: 71
• Journal issue: 4
• Pages of publication: 664 - 668
• a: 6.465 ± 0.002 Å
• b: 10.184 ± 0.004 Å
• c: 25.525 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1680.6 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1042
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No