Information card for entry 2005861

Structure parameters

• Chemical name: 1,2,4-trimethyl-1,2,4-triazolidine-3,5-dione
• Formula: C5 H9 N3 O2
• Calculated formula: C5 H9 N3 O2
• SMILES: O=C1N(C)C(=O)N(N1C)C
• Title of publication: Racemic 1,2,4-Trimethylurazole
• Authors of publication: Meyers, C. Y.; Lutfi, H. G.; Hou, Y.; Robinson, P. D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 98 - 100
• a: 7.6532 ± 0.0015 Å
• b: 7.769 ± 0.002 Å
• c: 12.177 ± 0.002 Å
• α: 90°
• β: 98.228 ± 0.014°
• γ: 90°
• Cell volume: 716.6 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.059
• Weighted residual factors for significantly intense reflections: 0.041
• Goodness-of-fit parameter for significantly intense reflections: 3.8
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No