Information card for entry 4026481

Structure parameters

• Formula: C9 H8 N2 O2
• Calculated formula: C9 H8 N2 O2
• SMILES: o1c(nn(c1=O)C)c1ccccc1
• Title of publication: Verdazyl Radicals as Substrates for Organic Synthesis: A Synthesis of 3-Methyl-5-aryl-1,3,4-oxadiazolones
• Authors of publication: Matthew Bancerz; Michael K. Georges
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6377 - 6382
• a: 5.6864 ± 0.0006 Å
• b: 7.6634 ± 0.001 Å
• c: 10.3029 ± 0.001 Å
• α: 109.174 ± 0.004°
• β: 96.472 ± 0.005°
• γ: 101.156 ± 0.005°
• Cell volume: 408.46 ± 0.08 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 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: 0.0649
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No