Information card for entry 7158885

Structure parameters

• Formula: C15 H17 N4
• Calculated formula: C15 H17 N4
• SMILES: n1(cnc2c(ncnc12)c1ccccc1C)C(C)C
• Title of publication: Rhodium(I)-Catalyzed Directed Trideuteromethylation of (Hetero)arene C–H Bonds with CD3CO2D
• Authors of publication: Zhao, Haoqiang; Zeng, Qi; yang, ji; Xu, Bing; Lei, Haimin; Xu, Lijin; Walsh, Patrick
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 12.5969 ± 0.0007 Å
• b: 7.4254 ± 0.0003 Å
• c: 15.4359 ± 0.0008 Å
• α: 90°
• β: 113.168 ± 0.007°
• γ: 90°
• Cell volume: 1327.39 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0512
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No