Information card for entry 1544584

Structure parameters

• Chemical name: 5-(2-Ethoxy-4-fluorophenyl)-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine
• Formula: C13 H11 F N4 O
• Calculated formula: C13 H11 F N4 O
• SMILES: Fc1ccc(c(OCC)c1)c1nc2n(ncn2)cc1
• Title of publication: 5-(2-Ethoxy-4-fluorophenyl)-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine
• Authors of publication: Gilandoust, Maryam; Harsha, K. B.; Madan Kumar, S.; Rakesh, K. S.; Lokanath, N. K.; Byrappa, K.; Rangappa, K. S.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161770
• a: 3.9166 ± 0.0003 Å
• b: 16.6608 ± 0.0011 Å
• c: 18.8096 ± 0.0014 Å
• α: 90°
• β: 93.232 ± 0.007°
• γ: 90°
• Cell volume: 1225.44 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0878
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes