Information card for entry 2219484

Structure parameters

• Chemical name: 2-(2-Chloropyrimidin-4-yl)-3,5,6,7,8,9-hexahydro-2<i>H</i>-1,2,4- triazolo[4,3-<i>a</i>]azepin-3-one
• Formula: C11 H12 Cl N5 O
• Calculated formula: C11 H12 Cl N5 O
• SMILES: Clc1nc(n2nc3n(CCCCC3)c2=O)ccn1
• Title of publication: 2-(2-Chloropyrimidin-4-yl)-3,5,6,7,8,9-hexahydro-2<i>H</i>-1,2,4-triazolo[4,3-<i>a</i>]azepin-3-one
• Authors of publication: Li, Gong-Chun; Wang, Li-Ye; Li, Zhao-Yang; Yang, Feng-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1928
• a: 8.681 ± 0.0016 Å
• b: 14.718 ± 0.003 Å
• c: 9.4251 ± 0.0017 Å
• α: 90°
• β: 92.359 ± 0.003°
• γ: 90°
• Cell volume: 1203.2 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.1128
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes