Information card for entry 2010428

Structure parameters

• Formula: C11 H15 N5 O
• Calculated formula: C11 H15 N5 O
• SMILES: C1CNc2n(CC1)c(nn2)c1ccncc1.O
• Title of publication: 3-(4-Pyridyl)-5,6,7,8-tetrahydro-9<i>H</i>-1,2,4-triazolo[4,3-<i>a</i>][1,3]diazepine Monohydrate
• Authors of publication: Głowka, M.L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 2
• Pages of publication: 285 - 287
• a: 7.025 ± 0.001 Å
• b: 15.417 ± 0.003 Å
• c: 11.111 ± 0.002 Å
• α: 90°
• β: 102.38 ± 0.01°
• γ: 90°
• Cell volume: 1175.4 ± 0.4 ų
• Cell temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0594
• Goodness-of-fit parameter for significantly intense reflections: 0.63
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No