Information card for entry 4029043

Structure parameters

• Formula: C10 H16 O5
• Calculated formula: C10 H16 O5
• SMILES: O1C(=O)C[C@H](O)[C@H](O)CC(=O)CC[C@@H]1C
• Title of publication: Structural Revision of Cephalosporolide J and Bassianolone.
• Authors of publication: Song, Liyan; Lee, Ka-Ho; Lin, Zhenyang; Tong, Rongbiao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 3
• Pages of publication: 1493
• a: 5.5597 ± 0.0001 Å
• b: 8.6192 ± 0.0003 Å
• c: 21.5904 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1034.62 ± 0.05 ų
• Cell temperature: 173 ± 0.14 K
• Ambient diffraction temperature: 173 ± 0.14 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: 0.0329
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No