Information card for entry 2207966

Structure parameters

• Chemical name: 6,7,8,9-Tetrahydro-2H-1,2,4-triazolo[4,3-a]azepin-3(5H)-one
• Formula: C7 H11 N3 O
• Calculated formula: C7 H11 N3 O
• SMILES: O=C1N2CCCCCC2=NN1
• Title of publication: 6,7,8,9-Tetrahydro-2<i>H</i>-1,2,4-triazolo[4,3-<i>a</i>]azepin-3(5<i>H</i>)-one
• Authors of publication: Gui-Sheng Yu; Hai-Zhen Xu; Xin Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o711 - o712
• a: 9.069 ± 0.009 Å
• b: 7.884 ± 0.008 Å
• c: 10.78 ± 0.011 Å
• α: 90°
• β: 111.279 ± 0.017°
• γ: 90°
• Cell volume: 718.2 ± 1.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0951
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes