Information card for entry 4033983

Structure parameters

• Formula: C25 H26 Cl N3 O Ru
• Calculated formula: C25 H26 Cl N3 O Ru
• SMILES: [Ru]123456(Cl)([n]7c8n(N3C(=O)c3ccc(cc3)C)ccc8ccc7)[cH]3[c]1([cH]2[cH]5[c]4([cH]63)C)C(C)C
• Title of publication: <i>N</i>-Amino-7-azaindole as the <i>N</i>,<i>N</i>'-Bidentate Directing Group: Ruthenium-Catalyzed Oxidative Annulation of <i>N</i>-(7-Azaindole)benzamides with Alkynes via C-H Bond Activation.
• Authors of publication: Sagara, Prateep Singh; Siril, Prem Felix; Ravikumar, Ponneri Chandrababu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 19
• Pages of publication: 12314 - 12323
• a: 9.1 ± 0.0004 Å
• b: 14.3544 ± 0.0004 Å
• c: 17.5769 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2295.98 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No