Information card for entry 1515499

Structure parameters

• Formula: C25 H18 Br N O2
• Calculated formula: C25 H18 Br N O2
• SMILES: Brc1ccc(C(=O)OC(c2cncc(c3ccccc3)c2)c2ccccc2)cc1
• Title of publication: Ir-catalyzed highly selective addition of pyridyl C‒H bonds to aldehydes promoted by triethylsilane
• Authors of publication: Li, Bi-Jie; Shi, Zhang-Jie
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 488
• a: 6.1156 ± 0.0012 Å
• b: 21.353 ± 0.004 Å
• c: 15.092 ± 0.003 Å
• α: 90°
• β: 95.378 ± 0.003°
• γ: 90°
• Cell volume: 1962.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0631
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No