Information card for entry 4036885

Structure parameters

• Formula: C12 H18 O4
• Calculated formula: C12 H18 O4
• SMILES: O=C1O[C@H]2[C@H](O[C@@]3(O[C@@H](CC3)C)C2)C1(C)C.O=C1O[C@@H]2[C@@H](O[C@]3(O[C@H](CC3)C)C2)C1(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: 9.58732 ± 0.00015 Å
• b: 7.56398 ± 0.00014 Å
• c: 16.239 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1177.62 ± 0.04 ų
• Cell temperature: 99.9 ± 0.5 K
• Ambient diffraction temperature: 99.9 ± 0.5 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No