Information card for entry 7155933

Structure parameters

• Formula: C13 H12 N2 O
• Calculated formula: C13 H12 N2 O
• SMILES: O=C(c1c(Nc2ccccc2)cccc1)N
• Title of publication: Chemoselective N-arylation of Aminobenzamides via Copper Catalysed Chan−Evans−Lam Reactions
• Authors of publication: Liu, Shuai; Zu, Weisai; Zhang, Jinli; Xu, Liang
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 7.4367 ± 0.0005 Å
• b: 11.0255 ± 0.0008 Å
• c: 13.3188 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1092.05 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No