Information card for entry 2005182

Structure parameters

• Formula: C12 H11 N3 O4
• Calculated formula: C12 H11 N3 O4
• SMILES: CC(=O)N1N(C(=O)C)C(=O)N(C1=O)c1ccccc1
• Title of publication: 1,2-Diacetyl-4-phenyl-1,2,4-triazolidine-3,5-dione
• Authors of publication: Singh, P.; Izydore, R. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1817 - 1820
• a: 11.002 ± 0.004 Å
• b: 12.962 ± 0.005 Å
• c: 13.643 ± 0.006 Å
• α: 103.94 ± 0.03°
• β: 92.1 ± 0.03°
• γ: 97.31 ± 0.03°
• Cell volume: 1868.4 ± 1.3 ų
• Cell temperature: 298 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 significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.078
• Goodness-of-fit parameter for significantly intense reflections: 1.3
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No