Information card for entry 2016898

Structure parameters

• Chemical name: 2-Methyl-4-oxo-3H,5H-6-imidazo[3,4-b]-[1,2,4]triazepinecarbonitrile
• Formula: C8 H7 N5 O
• Calculated formula: C8 H7 N5 O
• SMILES: CC1=Nn2cnc(c2NC(=O)C1)C#N
• Title of publication: 2-Methyl-4-oxo-3<i>H</i>,5<i>H</i>-6-imidazo[3,4-<i>b</i>][1,2,4]triazepinecarbonitrile: condensation product of a β-keto ester with 1,5-diamino-4-imidazolecarbonitrile under basic conditions
• Authors of publication: Booth, B. L.; Pritchard, R. G.; Freitas, A. P.; Proença, M. F. J. R. P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 9
• Pages of publication: 1693 - 1694
• a: 12.314 ± 0.004 Å
• b: 10.274 ± 0.003 Å
• c: 14.422 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1824.6 ± 0.9 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0425
• Goodness-of-fit parameter for significantly intense reflections: 1.148
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No