Information card for entry 4022437

Structure parameters

• Formula: C16 H24 O3
• Calculated formula: C16 H24 O3
• SMILES: O=C1CCC[C@H]([C@@]21CC=C(C2)C(=O)OC(C)(C)C)C.O=C1CCC[C@@H]([C@]21CC=C(C2)C(=O)OC(C)(C)C)C
• Title of publication: A Phosphine-Catalyzed [3+2] Cycloaddition Strategy Leading to the First Total Synthesis of (-)-Hinesol
• Authors of publication: Yishu Du; Xiyan Lu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 6463 - 6465
• a: 22.957 ± 0.004 Å
• b: 12.498 ± 0.002 Å
• c: 10.851 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3113.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1395
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No