Information card for entry 2230135

Structure parameters

• Common name: 4-{2-[2-(4-Chlorobenzylidene)hydrazinylidene]-3,6-dihydro-2<i>H</i>- 1,3,4-thiadiazin-5-yl}-3-(4-methoxyphenyl)sydnone
• Chemical name: 4-{2-[2-(4-Chlorobenzylidene)hydrazinylidene]-3,6-dihydro-2<i>H</i>- 1,3,4-thiadiazin-5-yl}-3-(4-methoxyphenyl)-1,2,3-oxadiazol-3-ium-5-olate
• Formula: C19 H15 Cl N6 O3 S
• Calculated formula: C19 H15 Cl N6 O3 S
• SMILES: Clc1ccc(cc1)/C=N/N=C1SCC(=NN1)C1=N(=NOC1=O)c1ccc(OC)cc1
• Title of publication: 4-{2-[2-(4-Chlorobenzylidene)hydrazinylidene]-3,6-dihydro-2<i>H</i>-1,3,4-thiadiazin-5-yl}-3-(4-methoxyphenyl)sydnone
• Authors of publication: Fun, Hoong-Kun; Loh, Wan-Sin; Nithinchandra; Kalluraya, Balakrishna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1175 - o1176
• a: 7.2322 ± 0.0002 Å
• b: 22.7311 ± 0.0006 Å
• c: 12.9299 ± 0.0003 Å
• α: 90°
• β: 114.426 ± 0.001°
• γ: 90°
• Cell volume: 1935.37 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0379
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes