Information card for entry 1518748

Structure parameters

• Formula: C15 H11 Br N4 O2
• Calculated formula: C15 H11 Br N4 O2
• SMILES: Brc1c(cccc1)c1c(nnn1Cc1ccccc1)N(=O)=O
• Title of publication: Copper-Catalyzed [3 + 2] Cycloaddition/Oxidation Reactions between Nitro-olefins and Organic Azides: Highly Regioselective Synthesis of NO2-Substituted 1,2,3-Triazoles.
• Authors of publication: Chen, Yunfeng; Nie, Gang; Zhang, Qi; Ma, Shan; Li, Huan; Hu, Qinquan
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 5
• Pages of publication: 1118 - 1121
• a: 10.784 ± 0.0017 Å
• b: 9.6655 ± 0.0016 Å
• c: 28.858 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3007.9 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No