Information card for entry 1549982

Structure parameters

• Chemical name: Ethyl 2-(5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7-yl)pent-4-enoate
• Formula: C13 H16 N4 O2
• Calculated formula: C13 H16 N4 O2
• SMILES: O=C(OCC)C(c1n2ncnc2nc(C)c1)CC=C
• Title of publication: Ethyl 2-(5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7-yl)pent-4-enoate
• Authors of publication: Lahmidi, Sanae; El Hafi, Mohamed; Moussaif, Ahmed; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 9
• Pages of publication: x181280
• a: 9.069 ± 0.005 Å
• b: 13.319 ± 0.007 Å
• c: 11.851 ± 0.007 Å
• α: 90°
• β: 112.161 ± 0.007°
• γ: 90°
• Cell volume: 1325.7 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes