Information card for entry 1553900

Structure parameters

• Formula: C13 H13 Br N2 O
• Calculated formula: C13 H13 Br N2 O
• SMILES: Brc1cc2ccc(nc2cc1)N1CCOCC1
• Title of publication: Copper-catalysed dehydrogenative α-C(sp3)–H amination of tetrahydroquinolines with O-benzoyl hydroxylamines
• Authors of publication: Zhao, He; Chen, Xiuwen; Jiang, Huanfeng; Zhang, Min
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 539
• a: 9.673 ± 0.0007 Å
• b: 11.975 ± 0.0008 Å
• c: 10.6305 ± 0.0008 Å
• α: 90°
• β: 96.144 ± 0.002°
• γ: 90°
• Cell volume: 1224.3 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0725
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No