Information card for entry 4034633

Structure parameters

• Formula: C19 H16 N4
• Calculated formula: C19 H16 N4
• SMILES: n1c2n(c(c1c1ccccc1)CNc1ncccc1)cccc2
• Title of publication: Formation of Methylene Linkage for N-Heterocycles: Sequential C-H and C-O Bond Functionalization of Methanol with Cosolvent Water.
• Authors of publication: Li, Na; Bai, Jinku; Zheng, Xiaolin; Rao, Honghua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 6928 - 6939
• a: 23.969 ± 0.0012 Å
• b: 8.5622 ± 0.0004 Å
• c: 19.4153 ± 0.0009 Å
• α: 90°
• β: 128.055 ± 0.001°
• γ: 90°
• Cell volume: 3137.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.2006
• Weighted residual factors for all reflections included in the refinement: 0.2205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No