Information card for entry 1562350

Structure parameters

• Formula: C19 H28 O5
• Calculated formula: C19 H28 O5
• SMILES: O[C@@]12Oc3c4[C@@H](O[C@H](C)[C@@H](C)c4c(c(O)c3)C)[C@@H]2CCCC1.OC
• Title of publication: Penitol A and Penicitols E-I: Citrinin Derivatives from <i>Penicillium citrinum</i> and the Structure Revision of Previously Proposed Analogues.
• Authors of publication: Cheng, Meimei; Li, Pinglin; Jiang, Yun; Tang, Xuli; Zhang, Wenjie; Wang, Qi; Li, Guoqiang
• Journal of publication: Journal of natural products
• Year of publication: 2021
• Journal volume: 84
• Journal issue: 4
• Pages of publication: 1345 - 1352
• a: 8.7654 ± 0.0004 Å
• b: 12.6378 ± 0.0006 Å
• c: 15.3841 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1704.18 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 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: 0.0302
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No