Information card for entry 4021738

Structure parameters

• Formula: C18 H30 O2
• Calculated formula: C18 H30 O2
• SMILES: O1C(=O)[C@H]([C@H]1CCC1CCCCC1)CC1CCCCC1
• Title of publication: Practical, Catalytic, Asymmetric Synthesis of β-Lactones via a Sequential Ketene Dimerization/Hydrogenation Process: Inhibitors of the Thioesterase Domain of Fatty Acid Synthase
• Authors of publication: Vikram C. Purohit; Robyn D. Richardson; Jeffrey W. Smith; Daniel Romo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 4549 - 4558
• a: 10.087 ± 0.003 Å
• b: 5.4955 ± 0.0015 Å
• c: 14.843 ± 0.004 Å
• α: 90°
• β: 97.321 ± 0.015°
• γ: 90°
• Cell volume: 816.1 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0964
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No