Information card for entry 1544777

Structure parameters

• Chemical name: Ethyl (2<i>E</i>)-3-dimethylamino-2-(5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7-yl)prop-2-enoate
• Formula: C13 H17 N5 O2
• Calculated formula: C13 H17 N5 O2
• SMILES: O=C(OCC)C(=C\N(C)C)\c1n2ncnc2nc(c1)C
• Title of publication: Ethyl (2<i>E</i>)-3-dimethylamino-2-(5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7-yl)prop-2-enoate
• Authors of publication: Lahmidi, Sanae; Sebbar, Nada Kheira; Harmaoui, Abdallah; Ouzidan, Younes; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 12
• Pages of publication: x161946
• a: 7.1482 ± 0.0015 Å
• b: 10.306 ± 0.002 Å
• c: 19.705 ± 0.004 Å
• α: 90°
• β: 99.711 ± 0.003°
• γ: 90°
• Cell volume: 1430.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0794
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes