Information card for entry 4032277

Structure parameters

• Formula: C15 H18 O3
• Calculated formula: C15 H18 O3
• SMILES: C(=O)(C)O[C@H]1C(=C)[C@@H]2C(=O)[C@]3(C)CCC=C[C@]13C2
• 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: 9.4042 ± 0.0018 Å
• b: 11.0208 ± 0.0019 Å
• c: 12.718 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1318.1 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0974
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.436
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No