Information card for entry 2231522

Structure parameters

• Chemical name: Ethyl 5-methyl-1-(4-nitrophenyl)-1<i>H</i>-1,2,3-triazole-4-carboxylate
• Formula: C12 H12 N4 O4
• Calculated formula: C12 H12 N4 O4
• SMILES: O(C(=O)c1nnn(c2ccc(N(=O)=O)cc2)c1C)CC
• Title of publication: Ethyl 5-methyl-1-(4-nitrophenyl)-1<i>H</i>-1,2,3-triazole-4-carboxylate
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Nithinchandra; Kalluraya, Balakrishna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2416
• a: 13.5309 ± 0.0003 Å
• b: 7.3014 ± 0.0002 Å
• c: 12.6058 ± 0.0003 Å
• α: 90°
• β: 99.574 ± 0.001°
• γ: 90°
• Cell volume: 1228.04 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0506
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes