Information card for entry 4036886

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: 11.6494 ± 0.0002 Å
• b: 10.45558 ± 0.00017 Å
• c: 9.88362 ± 0.00018 Å
• α: 90°
• β: 105.735 ± 0.0019°
• γ: 90°
• Cell volume: 1158.73 ± 0.04 ų
• Cell temperature: 100.2 ± 0.9 K
• Ambient diffraction temperature: 100.2 ± 0.9 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No