Information card for entry 1552243

Structure parameters

• Formula: C16 H15 N O2
• Calculated formula: C16 H15 N O2
• SMILES: O1C(N(C)C)(c2c(C1=O)cccc2)c1ccccc1
• Title of publication: Tertiary amine-directed and involved carbonylative cyclizations through Pd/Cu-cocatalyzed multiple C‒X (X = H or N) bond cleavage
• Authors of publication: Mu, Qiu-Chao; Nie, Yi-Xue; Bai, Xing-Feng; Chen, Jing; Yang, Lei; Xu, Zheng; Li, Li; Xia, Chungu; Xu, Li-Wen
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.156 ± 0.003 Å
• b: 10.264 ± 0.004 Å
• c: 16.438 ± 0.006 Å
• α: 90°
• β: 96.319 ± 0.008°
• γ: 90°
• Cell volume: 1367.7 ± 0.9 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• 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: 0.1011
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No