Information card for entry 2231108

Structure parameters

• Chemical name: (<i>R</i>)-(+)-2-{[(3-Methyl-4-nitropyridin-2-yl)methyl]sulfinyl}- 1<i>H</i>-benzimidazole
• Formula: C14 H12 N4 O3 S
• Calculated formula: C14 H12 N4 O3 S
• SMILES: S(=O)(c1[nH]c2ccccc2n1)Cc1nccc(N(=O)=O)c1C
• Title of publication: (<i>R</i>)-(+)-2-{[(3-Methyl-4-nitropyridin-2-yl)methyl]sulfinyl}-1<i>H</i>-benzimidazole
• Authors of publication: Naga Raju, Manne; Uday Kumar, Neelam; Kolla, Naveenkumar; Bandichhor, Rakeshwar; Vishweshwar, Peddy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2190
• a: 7.7422 ± 0.0013 Å
• b: 11.0505 ± 0.0015 Å
• c: 8.2318 ± 0.0013 Å
• α: 90°
• β: 103.697 ± 0.007°
• γ: 90°
• Cell volume: 684.24 ± 0.18 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections included in the refinement: 0.0375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.254
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes