Information card for entry 4032278

Structure parameters

• Formula: C15 H21 O5
• Calculated formula: C15 H21 O5
• SMILES: [C@@]1(C)([C@@H]([C@]23CCC(=O)[C@]2(C)CC=C[C@@H]3O1)OCOC)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: 7.4955 ± 0.0004 Å
• b: 9.7437 ± 0.0006 Å
• c: 19.7175 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1440.05 ± 0.14 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: 0.0417
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No