Information card for entry 4022252

Structure parameters

• Common name: diazetine
• Chemical name: 3-Methyl-1,3,5-triazabicyclo[3.2.0]hept-6-ene-2,4-dione
• Formula: C5 H5 N3 O2
• Calculated formula: C5 H5 N3 O2
• SMILES: C1(=O)N(C(=O)N2N1C=C2)C
• Title of publication: Are 1,2-Dihydrodiazetes Aromatic? An Experimental and Computational Investigation
• Authors of publication: Gary W. Breton; Kenneth L. Martin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2002
• Journal volume: 67
• Pages of publication: 6699 - 6704
• a: 3.777 ± 0.0001 Å
• b: 9.4807 ± 0.0002 Å
• c: 8.2024 ± 0.0002 Å
• α: 90°
• β: 98.348 ± 0.001°
• γ: 90°
• Cell volume: 290.604 ± 0.012 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 0.686
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No