Information card for entry 2226922

Structure parameters

• Common name: 4-[3-(Phenoxymethyl)-7<i>H</i>-1,2,4-\ triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-6-yl]-3-(<i>p</i>-tolyl)sydnone
• Chemical name: 3-(4-methylphenyl)-4-[3-(phenoxymethyl)-7<i>H</i>-1,2,4- triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-6-yl]-1,2,3-oxadiazol-3-ium-5-olate
• Formula: C20 H16 N6 O3 S
• Calculated formula: C20 H16 N6 O3 S
• SMILES: S1c2nnc(n2N=C(C1)C1=N(=NOC1=O)c1ccc(cc1)C)COc1ccccc1
• Title of publication: 4-[3-(Phenoxymethyl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-6-yl]-3-(<i>p</i>-tolyl)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: 8
• Pages of publication: o2178 - o2179
• a: 20.6555 ± 0.0007 Å
• b: 8.1918 ± 0.0003 Å
• c: 11.1979 ± 0.0004 Å
• α: 90°
• β: 96.127 ± 0.002°
• γ: 90°
• Cell volume: 1883.93 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.1037
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes