Information card for entry 2207344

Structure parameters

• Chemical name: Ethyl 2-(5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidin-2-yloxy)benzoate
• Formula: C16 H16 N4 O3
• Calculated formula: C16 H16 N4 O3
• SMILES: Cc1cc(C)n2c(n1)nc(n2)Oc1ccccc1C(=O)OCC
• Title of publication: Ethyl 2-(5,7-dimethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-2-yloxy)benzoate
• Authors of publication: Qiong Chen; Yuan-Xiang Li; Xiao-Wei Hu; Guang-Fu Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3842 - o3843
• a: 9.0013 ± 0.0013 Å
• b: 10.5217 ± 0.0015 Å
• c: 17.152 ± 0.003 Å
• α: 90°
• β: 102.038 ± 0.003°
• γ: 90°
• Cell volume: 1588.7 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes