Information card for entry 2226282

Structure parameters

• Common name: 3-(2,3-Dimethyl-5-oxo-1-phenyl-2,5-dihydro-1<i>H</i>-pyrazol-4-yl)sydnone
• Chemical name: 3-(2,3-dimethyl-5-oxo-1-phenyl-2,5-dihydro-1<i>H</i>-pyrazol-4-yl)-1,2,3- oxadiazol-3-ium-5-olate
• Formula: C13 H12 N4 O3
• Calculated formula: C13 H12 N4 O3
• SMILES: O1N=N(c2c(n(n(c3ccccc3)c2=O)C)C)=CC1=O
• Title of publication: 3-(2,3-Dimethyl-5-oxo-1-phenyl-2,5-dihydro-1<i>H</i>-pyrazol-4-yl)sydnone
• Authors of publication: Goh, Jia Hao; Fun, Hoong-Kun; Nithinchandra; Kalluraya, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1251 - o1252
• a: 10.6525 ± 0.0003 Å
• b: 7.3014 ± 0.0003 Å
• c: 15.6828 ± 0.0004 Å
• α: 90°
• β: 93.982 ± 0.001°
• γ: 90°
• Cell volume: 1216.83 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes