Information card for entry 4515535

Structure parameters

• Formula: C15 H13 N O2
• Calculated formula: C15 H13 N O2
• SMILES: O=C(N(C(=O)C)c1ccccc1)c1ccccc1
• Title of publication: Acyl and Decarbonylative Suzuki Coupling of N-Acetyl Amides: Electronic Tuning of Twisted, Acyclic Amides in Catalytic Carbon‒Nitrogen Bond Cleavage
• Authors of publication: Liu, Chengwei; Li, Guangchen; Shi, Shicheng; Meng, Guangrong; Lalancette, Roger; Szostak, Roman; Szostak, Michal
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 9131
• a: 5.8829 ± 0.0002 Å
• b: 8.228 ± 0.0002 Å
• c: 25.846 ± 0.0007 Å
• α: 90°
• β: 96.056 ± 0.001°
• γ: 90°
• Cell volume: 1244.08 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0478
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No