Information card for entry 2206116

Structure parameters

• Chemical name: 2-(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yloxy)benzoic acid isopropyl ester
• Formula: C17 H18 N4 O3
• Calculated formula: C17 H18 N4 O3
• SMILES: O(C(=O)c1c(Oc2nn3c(nc(cc3C)C)n2)cccc1)C(C)C
• Title of publication: Isopropyl 2-(5,7-dimethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-2-yloxy)benzoate
• Authors of publication: Qiong Chen; Qiong-You wu; Xiao-Wei Hu; Guang-Fu Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2079 - o2080
• a: 15.1169 ± 0.0018 Å
• b: 10.7393 ± 0.0013 Å
• c: 10.2017 ± 0.0013 Å
• α: 90°
• β: 95.839 ± 0.003°
• γ: 90°
• Cell volume: 1647.6 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes