Information card for entry 4033423

Structure parameters

• Formula: C20 H21 N3
• Calculated formula: C20 H21 N3
• SMILES: n1cnccc1CC(c1ccccc1)c1ccc(cc1)N(C)C
• Title of publication: Ruthenium(II)-Catalyzed C-H (Hetero)Arylation of Alkenylic 1,n-Diazines (n = 2, 3, and 4): Scope, Mechanism, and Application in Tandem Hydrogenations.
• Authors of publication: Gramage-Doria, Rafael; Achelle, Sylvain; Bruneau, Christian; Robin-le Guen, Françoise; Dorcet, Vincent; Roisnel, Thierry
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1462 - 1477
• a: 13.6137 ± 0.0008 Å
• b: 6.1328 ± 0.0003 Å
• c: 20.1964 ± 0.0011 Å
• α: 90°
• β: 102.919 ± 0.003°
• γ: 90°
• Cell volume: 1643.52 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.094
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.2166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No