Information card for entry 2237659

Structure parameters

• Chemical name: 4-Amino-<i>N</i>-<i>tert</i>-butyl-5-oxo-3-(propan-2-yl)-1<i>H</i>-1,2,4-triazole-1-carboxamide
• Formula: C10 H19 N5 O2
• Calculated formula: C10 H19 N5 O2
• SMILES: O=C1N(N)C(=NN1C(=O)NC(C)(C)C)C(C)C
• Title of publication: Amicarbazone
• Authors of publication: Kaur, Manpreet; Butcher, Ray J.; Jasinski, Jerry P.; Yathirajan, H. S.; Siddaraju, B. P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o603
• a: 11.0298 ± 0.0002 Å
• b: 12.2135 ± 0.0004 Å
• c: 14.8542 ± 0.0004 Å
• α: 92.244 ± 0.002°
• β: 95.702 ± 0.0019°
• γ: 93.379 ± 0.002°
• Cell volume: 1985.64 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes