Information card for entry 2229757

Structure parameters

• Common name: 4-({[4-Amino-6-(p-bromobenzyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl] sulfanyl}acetyl)-3-phenylsydnone
• Chemical name: 4-({[4-Amino-6-(<i>p</i>-bromobenzyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl] sulfanyl}acetyl)-3-phenylsydnone
• Formula: C20 H15 Br N6 O4 S
• Calculated formula: C20 H15 Br N6 O4 S
• SMILES: Brc1ccc(Cc2nnc(SCC(=O)C3=N(=NOC3=O)c3ccccc3)n(N)c2=O)cc1
• Title of publication: 4-({[4-Amino-6-(<i>p</i>-bromobenzyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}acetyl)-3-phenylsydnone
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Nithinchandra; Kalluraya, Balakrishna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o1004
• a: 6.3842 ± 0.0003 Å
• b: 10.0832 ± 0.0005 Å
• c: 17.1563 ± 0.0008 Å
• α: 104.873 ± 0.001°
• β: 93.507 ± 0.001°
• γ: 98.189 ± 0.001°
• Cell volume: 1050.99 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0423
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes