Information card for entry 4028575

Structure parameters

• Formula: C15 H13 Br N2 O
• Calculated formula: C15 H13 Br N2 O
• SMILES: Brc1ccc2nc(c3c(c2c1)C=CCC3)C(=O)NC
• Title of publication: Catalytic sp3C-H Oxidation of Peptides and Their Analogues by Radical Cation Salts: From Glycine Amides to Quinolines
• Authors of publication: Xiaodong Jia; Yaxin Wang; Fangfang Peng; Congde Huo; Liangliang Yu; Jing Liu; Xicun Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 9450 - 9456
• a: 4.84198 ± 0.00013 Å
• b: 24.6091 ± 0.0006 Å
• c: 11.1667 ± 0.0003 Å
• α: 90°
• β: 97.31 ± 0.003°
• γ: 90°
• Cell volume: 1319.77 ± 0.06 ų
• Cell temperature: 293.96 ± 0.1 K
• Ambient diffraction temperature: 293.96 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No