Information card for entry 2204661

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• Formula: C11 H10 Cl N3 O
• Calculated formula: C11 H10 Cl N3 O
• SMILES: Clc1ccc(cc1)C(=O)CCn1ncnc1
• Title of publication: 1-(4-Chlorophenyl)-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one
• Authors of publication: Liang-Zhong Xu; Hai-Bin Song; Jin-Hong Liu; Kai Li; Guo-Dong Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2404 - o2405
• a: 10.1244 ± 0.0019 Å
• b: 10.571 ± 0.002 Å
• c: 11.508 ± 0.002 Å
• α: 95.838 ± 0.003°
• β: 107.625 ± 0.003°
• γ: 104.906 ± 0.003°
• Cell volume: 1112.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes