Information card for entry 7219943

Structure parameters

• Formula: C26 H25 Br N2 O
• Calculated formula: C26 H25 Br N2 O
• SMILES: Brc1ccc(C(=O)Nc2cccc3ccc(nc23)C23CC4CC(C2)CC(C3)C4)cc1
• Title of publication: Copper-Catalyzed C-H Alkylation of 8-Aminoquinolines via 8-Amide Chelation Assistance
• Authors of publication: Xia, Xiao-Feng; Zhu, Su-Li; Gu, Zhen; Wang, Haijun
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 30.616 ± 0.0015 Å
• b: 6.633 ± 0.0002 Å
• c: 20.9653 ± 0.001 Å
• α: 90°
• β: 93.234 ± 0.004°
• γ: 90°
• Cell volume: 4250.8 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 2/c 1 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No