Information card for entry 7212960

Structure parameters

• Formula: C3 H5 N3 O4 S
• Calculated formula: C3 H5 N3 O4 S
• SMILES: O1N(C(=O)N=C1N)S(=O)(=O)C
• Title of publication: Synthetic and tautomeric studies of 5-amino-2,3-dihydro-1,2,4-oxadiazol-3-one
• Authors of publication: Ra, Do Young; Cho, Nam Sook; Kang, Sung Kwon; Choi, Eun Suk; Suh, Il Hwan
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 1999
• Journal issue: 1
• Pages of publication: 81
• a: 5.4492 ± 0.0019 Å
• b: 7.905 ± 0.0012 Å
• c: 8.7156 ± 0.0015 Å
• α: 108.173 ± 0.017°
• β: 99.135 ± 0.019°
• γ: 104.05 ± 0.03°
• Cell volume: 334.65 ± 0.16 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No