Information card for entry 7221545

Structure parameters

• Formula: C17 H16 N4 O2
• Calculated formula: C17 H16 N4 O2
• SMILES: O(C(=O)c1ccc(n2nnc(c2N)c2ccccc2)cc1)CC
• Title of publication: Azide-acetonitrile “click” reaction triggered by Cs2CO3: the atom-economic, high-yielding synthesis of 5-amino-1,2,3-triazoles
• Authors of publication: Dhevalapally, Ramachary Buchi; Patoju, Murali Krishna; Peesapati, Sruthi
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 7.6966 ± 0.0011 Å
• b: 11.8544 ± 0.0018 Å
• c: 17.34 ± 0.003 Å
• α: 75.599 ± 0.014°
• β: 84.866 ± 0.013°
• γ: 82.605 ± 0.013°
• Cell volume: 1516.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2733
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No