Information card for entry 2311201

Structure parameters

• Chemical name: 1-[5-Methyl-1-(4-nitrophenyl)-1<i>H</i>-1,2,3-triazol-4-yl]ethanone
• Formula: C11 H10 N4 O3
• Calculated formula: C11 H10 N4 O3
• SMILES: O=C(c1nnn(c1C)c1ccc(N(=O)=O)cc1)C
• Title of publication: 1-[5-Methyl-1-(4-nitro-phen-yl)-1H-1,2,3-triazol-4-yl]ethanone.
• Authors of publication: Vinutha, N.; Madan Kumar, S.; Nithinchandra, ?; Balakrishna, Kalluraya; Lokanath, N. K.; Revannasiddaiah, D.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 11
• Pages of publication: o1724
• a: 7.2786 ± 0.001 Å
• b: 11.5055 ± 0.0016 Å
• c: 27.22 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2279.5 ± 0.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No