Information card for entry 2206177

Structure parameters

• Chemical name: 1-(3-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)c1cc(ccc1)C(=O)CCn1ncnc1
• Title of publication: 1-(3-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; Ying Li; Shu-Sheng Zhang; Hong Xu; Ping-Kai Ouyang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o1997 - o1998
• a: 26.334 ± 0.008 Å
• b: 4.5962 ± 0.0013 Å
• c: 9.57 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1158.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.044
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes