Information card for entry 2210159

Structure parameters

• Chemical name: 3-(Benzotriazol-1-yl)-1-(p-tolyl)-2-(1H-1,2,4-triazol-2-yl)propan-1-one
• Formula: C18 H16 N6 O
• Calculated formula: C18 H16 N6 O
• SMILES: O=C(c1ccc(cc1)C)C(n1ncnc1)Cn1nnc2c1cccc2
• Title of publication: 3-(Benzotriazol-1-yl)-1-(<i>p</i>-tolyl)-2-(1<i>H</i>-1,2,4-triazol-2-yl)propan-1-one
• Authors of publication: Yue-Qin Yu; Jun Wan; Zheng-Zhong Peng; Ping-Kai Ouyang; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3670 - o3671
• a: 30.972 ± 0.003 Å
• b: 8.1625 ± 0.0008 Å
• c: 14.6599 ± 0.0014 Å
• α: 90°
• β: 116.927 ± 0.001°
• γ: 90°
• Cell volume: 3304.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes