Information card for entry 1550278

Structure parameters

• Chemical name: 2-Amino-5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7(4<i>H</i>)-one
• Formula: C6 H7 N5 O
• Calculated formula: C6 H7 N5 O
• SMILES: O=C1n2nc(nc2NC(C)=C1)N
• Title of publication: 2-Amino-5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7(4<i>H</i>)-one
• Authors of publication: Lahmidi, Sanae; El Hafi, Mohamed; kheira Sebbar, Nada; Abad, Nadeem; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 11
• Pages of publication: x181500
• a: 6.5921 ± 0.0014 Å
• b: 8.3935 ± 0.0018 Å
• c: 13.185 ± 0.003 Å
• α: 92.023 ± 0.003°
• β: 98.309 ± 0.003°
• γ: 99.741 ± 0.003°
• Cell volume: 710.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes