Information card for entry 4517319

Structure parameters

• Formula: C18 H18 O
• Calculated formula: C18 H18 O
• SMILES: O=C1C(C)C(C)(C)c2c1ccc(c2)c1ccccc1
• Title of publication: Ni-Catalyzed 1,2-Acyl Migration Reactions Triggered by C‒C Bond Activation of Ketones
• Authors of publication: Jiang, Cheng; Lu, Hong; Xu, Wen-Hua; Wu, Jianing; Yu, Tian-Yang; Xu, Peng-Fei; Wei, Hao
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 1947 - 1953
• a: 11.5972 ± 0.0005 Å
• b: 9.6059 ± 0.0004 Å
• c: 13.0289 ± 0.0005 Å
• α: 90°
• β: 107.205 ± 0.004°
• γ: 90°
• Cell volume: 1386.49 ± 0.1 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0628
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No