Information card for entry 1518747

Structure parameters

• Formula: C14 H9 Cl N4 O2
• Calculated formula: C14 H9 Cl N4 O2
• SMILES: Clc1ccc(c2n(nnc2N(=O)=O)c2ccccc2)cc1
• 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: 11.31 ± 0.003 Å
• b: 13.792 ± 0.003 Å
• c: 13.982 ± 0.003 Å
• α: 93.902 ± 0.003°
• β: 90.56 ± 0.003°
• γ: 112.233 ± 0.003°
• Cell volume: 2012.7 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.2121
• Weighted residual factors for all reflections included in the refinement: 0.2337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No