Information card for entry 2229667

Structure parameters

• Common name: 4-({[6-(4-Chlorobenzyl)-4-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3- yl]sulfanyl}acetyl)-3-phenylsydnone
• Chemical name: 4-({[6-(4-Chlorobenzyl)-4-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3- yl]sulfanyl}acetyl)-3-phenyl-1,2,3-oxadiazol-3-ylium-5-olate
• Formula: C21 H16 Cl N5 O4 S
• Calculated formula: C21 H16 Cl N5 O4 S
• SMILES: Clc1ccc(cc1)Cc1nnc(SCC(=O)C2=N(=NOC2=O)c2ccccc2)n(c1=O)C
• Title of publication: 4-({[6-(4-Chlorobenzyl)-4-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}acetyl)-3-phenylsydnone
• Authors of publication: Fun, Hoong-Kun; Hemamalini, Madhukar; Nithinchandra; Kalluraya, Balakrishna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o820
• a: 6.4604 ± 0.0001 Å
• b: 10.1634 ± 0.0002 Å
• c: 16.9901 ± 0.0004 Å
• α: 105.264 ± 0.001°
• β: 92.103 ± 0.001°
• γ: 97.363 ± 0.001°
• Cell volume: 1064.44 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes