Information card for entry 4032561

Structure parameters

• Formula: C11 H10 Br2 N4 O
• Calculated formula: C11 H10 Br2 N4 O
• SMILES: Brc1c(n(nn1)CN(C=O)C)c1ccccc1Br
• 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: 9.9156 ± 0.0016 Å
• b: 12.085 ± 0.002 Å
• c: 12.04 ± 0.002 Å
• α: 90°
• β: 112.791 ± 0.003°
• γ: 90°
• Cell volume: 1330.1 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No