Information card for entry 2223239

Structure parameters

• Chemical name: 7,9-Diallyl-6-methyl-7<i>H</i>-1,2,4-triazolo[4,3-<i>b</i>][1,2,4]triazepin-\ 8(9<i>H</i>)-one
• Formula: C12 H15 N5 O
• Calculated formula: C12 H15 N5 O
• SMILES: O=C1N(c2n(N=C(C1CC=C)C)cnn2)CC=C
• Title of publication: 7,9-Diallyl-6-methyl-7<i>H</i>-1,2,4-triazolo[4,3-<i>b</i>][1,2,4]triazepin-8(9<i>H</i>)-one
• Authors of publication: Zemama, Redwan Mohamed; Amari, Ibtissam; Bouhfid, Rachid; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2152
• a: 7.4674 ± 0.0003 Å
• b: 8.3398 ± 0.0003 Å
• c: 20.2214 ± 0.0006 Å
• α: 90°
• β: 95.174 ± 0.002°
• γ: 90°
• Cell volume: 1254.19 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.093
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes