Information card for entry 2228538

Structure parameters

• Chemical name: 4-({[4-Amino-5-(4-chloroanilinomethyl)-4<i>H</i>-1,2,4-triazol-3- yl]sulfanyl}acetyl)-3-(4-methoxyphenyl)-1,2,3-oxadiazol-3-ium-5-olate
• Formula: C20 H18 Cl N7 O4 S
• Calculated formula: C20 H18 Cl N7 O4 S
• SMILES: Clc1ccc(NCc2nnc(SCC(=O)C3=N(=NOC3=O)c3ccc(OC)cc3)n2N)cc1
• Title of publication: 4-({[4-Amino-5-(4-chloroanilinomethyl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetyl)-3-(4-methoxyphenyl)-1,2,3-oxadiazol-3-ium-5-olate
• Authors of publication: Fun, Hoong-Kun; Hemamalini, Madhukar; Nithinchandra; Kalluraya, Balakrishna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3178
• a: 20.109 ± 0.003 Å
• b: 5.8952 ± 0.0008 Å
• c: 36.369 ± 0.005 Å
• α: 90°
• β: 96.076 ± 0.003°
• γ: 90°
• Cell volume: 4287.2 ± 1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes