Information card for entry 4032276

Structure parameters

• Formula: C16 H24 O3
• Calculated formula: C16 H24 O3
• SMILES: [C@@H]1([C@](C)(C[C@]2(C[C@H](C=C)[C@]31C=CCC[C@@]23C)O)O)O
• Title of publication: Synthesis of Rings DEF of Solanoeclepin A.
• Authors of publication: Chuang, Hsiang-Yu; Isobe, Minoru
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 4
• Pages of publication: 2045 - 2058
• a: 7.4752 ± 0.0008 Å
• b: 23.748 ± 0.003 Å
• c: 8.0038 ± 0.001 Å
• α: 90°
• β: 91.153 ± 0.003°
• γ: 90°
• Cell volume: 1420.6 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No