Information card for entry 8105842

Structure parameters

• Formula: C10 H17 N5 O
• Calculated formula: C10 H17 N5 O
• Title of publication: Crystal structure of 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-(piperidin-1-yl)propan-1-one, C10H17N5O
• Authors of publication: Tan, Lin Yuing; Lim, Felicia Phei Lin; Dolzhenko, Anton V.; Tiekink, Edward R.T.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 4
• Pages of publication: 761 - 763
• a: 8.1215 ± 0.0001 Å
• b: 13.2833 ± 0.0002 Å
• c: 11.0258 ± 0.0002 Å
• α: 90°
• β: 110.083 ± 0.002°
• γ: 90°
• Cell volume: 1117.14 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No