Information card for entry 4036883

Structure parameters

• Formula: C12 H20 O4
• Calculated formula: C12 H20 O4
• SMILES: O1[C@H]2C([C@@H](O)[C@@H]3O[C@@H]3[C@@]2(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: 8.05049 ± 0.00008 Å
• b: 11.4387 ± 0.00012 Å
• c: 12.60616 ± 0.00016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1160.87 ± 0.02 ų
• Cell temperature: 99.9 ± 0.5 K
• Ambient diffraction temperature: 99.9 ± 0.5 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: 0.0252
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No