Information card for entry 4513988

Structure parameters

• Formula: C18 H18 O3
• Calculated formula: C18 H18 O3
• SMILES: O(C)c1ccc2c(c1)C(CCC2=O)c1ccc(OC)cc1
• Title of publication: TiO2 Photocatalytic Cyclization Reactions for the Syntheses of Aryltetralones
• Authors of publication: Liu, Yuliang; Zhang, Mingfu; Tung, Chen-Ho; Wang, Yifeng
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Pages of publication: 8389
• a: 12.469 ± 0.003 Å
• b: 13.936 ± 0.003 Å
• c: 8.2701 ± 0.0017 Å
• α: 90°
• β: 96.849 ± 0.002°
• γ: 90°
• Cell volume: 1426.8 ± 0.5 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No