Information card for entry 4105626

Structure parameters

• Formula: C11 H16 O3
• Calculated formula: C11 H16 O3
• SMILES: O(C1=CCC[C@@H]2O[C@H]2CCC1)C(=O)C.O(C1=CCC[C@H]2O[C@@H]2CCC1)C(=O)C
• Title of publication: Dynamic Chirality of (E)-5-Cyclononen-1-one and its Enolate
• Authors of publication: Katsuhiko Tomooka; Takayuki Ezawa; Hiroko Inoue; Kazuhiro Uehara; Kazunobu Igawa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 1754 - 1756
• a: 17.233 ± 0.007 Å
• b: 7.822 ± 0.003 Å
• c: 7.535 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1015.7 ± 0.7 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No