Information card for entry 4032562

Structure parameters

• Formula: C11 H10 Br2 N4 O
• Calculated formula: C11 H10 Br2 N4 O
• SMILES: Brc1c(c2c(Br)cccc2)nn(CN(C=O)C)n1
• Title of publication: Copper-Catalyzed Cross-Dehydrogenative N(2)-Coupling of NH-1,2,3-Triazoles with N,N -Dialkylamides: N-Amidoalkylation of NH-1,2,3-Triazoles.
• Authors of publication: Deng, Xiaocong; Lei, Xue; Nie, Gang; Jia, Lihui; Li, Yuanxiang; Chen, Yunfeng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 12
• Pages of publication: 6163 - 6171
• a: 14.851 ± 0.003 Å
• b: 6.8378 ± 0.0012 Å
• c: 13.732 ± 0.002 Å
• α: 90°
• β: 109.703 ± 0.003°
• γ: 90°
• Cell volume: 1312.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0633
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No