Information card for entry 2206924

Structure parameters

• Chemical name: 1-(4-Nitrophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• Formula: C11 H10 N4 O3
• Calculated formula: C11 H10 N4 O3
• SMILES: O=N(=O)c1ccc(cc1)C(=O)CCn1ncnc1
• Title of publication: 1-(4-Nitrophenyl)-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one
• Authors of publication: Jun Wan; Chun-Li Li; Xue-Mei Li; Shu-Sheng Zhang; Ping-Kai Ouyang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3394 - o3395
• a: 9.8529 ± 0.0007 Å
• b: 5.4011 ± 0.0004 Å
• c: 21.9132 ± 0.0014 Å
• α: 90°
• β: 103.233 ± 0.003°
• γ: 90°
• Cell volume: 1135.18 ± 0.14 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0458
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No