Information card for entry 7206771

Structure parameters

• Formula: C18 H16 O3
• Calculated formula: C18 H16 O3
• SMILES: c1(ccccc1)C(=O)CC(C(=O)c1ccccc1)C(=O)C
• Title of publication: Tandem reaction of 1,2-allenic ketone with α-halo ketone or α-halo ester in water: an efficient and sustainable synthesis of 1,3,4′-tricarbonyl compounds
• Authors of publication: Fan, Xuesen; He, Yan; Cui, Liangyan; Zhang, Xinying; Wang, Jianji
• Journal of publication: Green Chemistry
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 3218
• a: 7.9077 ± 0.001 Å
• b: 10.7341 ± 0.0013 Å
• c: 17.41 ± 0.002 Å
• α: 90°
• β: 93.758 ± 0.001°
• γ: 90°
• Cell volume: 1474.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No