Information card for entry 4024328

Structure parameters

• Formula: C8 H7 N3 O2
• Calculated formula: C8 H7 N3 O2
• SMILES: n1(noc(N)c1c1ccccc1)=O
• Title of publication: A New Synthetic Route to 3-Oxo-4-amino-1,2,3-oxadiazole from the Diazeniumdiolation of Benzyl Cyanide: Stable Sydnone Iminium N-Oxides
• Authors of publication: D. Scott Bohle; Inna Perepichka
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1621 - 1626
• a: 7.357 ± 0.0011 Å
• b: 12.3496 ± 0.0018 Å
• c: 9.3845 ± 0.0014 Å
• α: 90°
• β: 110.454 ± 0.002°
• γ: 90°
• Cell volume: 798.9 ± 0.2 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No