Information card for entry 4036884

Structure parameters

• Formula: C12 H20 O5
• Calculated formula: C12 H20 O5
• SMILES: O1C(=O)C([C@H](O)[C@H](O)CC(=O)CC[C@H]1C)(C)C.O1C(=O)C([C@@H](O)[C@@H](O)CC(=O)CC[C@@H]1C)(C)C
• Title of publication: Total Synthesis of Purported Cephalosporolides H and I, Penisporolide B, and Their Stereoisomers.
• Authors of publication: Wang, Jian; Tong, Rongbiao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 10
• Pages of publication: 4325 - 4339
• a: 16.80683 ± 0.00018 Å
• b: 14.18677 ± 0.00016 Å
• c: 10.38483 ± 0.00011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2476.1 ± 0.05 ų
• Cell temperature: 99.9 ± 0.5 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No