Information card for entry 4033418

Structure parameters

• Formula: C22 H23 Cl N4
• Calculated formula: C22 H23 Cl N4
• SMILES: ClC(=C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)c1ccncn1
• 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: 14.1899 ± 0.001 Å
• b: 15.0564 ± 0.0008 Å
• c: 18.4072 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3932.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1462
• Residual factor for significantly intense reflections: 0.1302
• Weighted residual factors for significantly intense reflections: 0.2921
• Weighted residual factors for all reflections included in the refinement: 0.3034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.819
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No