Information card for entry 4029360

Structure parameters

• Formula: C26 H25 Cl N2 O Ru
• Calculated formula: C26 H25 Cl N2 O Ru
• SMILES: [Ru]123456(Cl)([n]7c8c(cccc8N1C(=O)c1ccccc1)ccc7)[cH]1[c]3([cH]6[cH]2[c]4([cH]51)C(C)C)C
• Title of publication: Ruthenium-Catalyzed Synthesis of Isoquinolones with 8-Aminoquinoline as a Bidentate Directing Group in C-H Functionalization.
• Authors of publication: Allu, Srinivasarao; Swamy, K. C. Kumara
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 9
• Pages of publication: 3963 - 3972
• a: 7.8508 ± 0.0002 Å
• b: 15.8682 ± 0.0004 Å
• c: 18.2984 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2279.58 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0351
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No