Information card for entry 2203264

Structure parameters

• Chemical name: 2-(Benzoylmethylsulfanyl)-6-methoxy-1H-benzimidazole
• Formula: C16 H14 N2 O2 S
• Calculated formula: C16 H14 N2 O2 S
• SMILES: [nH]1c(nc2ccc(OC)cc12)SCC(=O)c1ccccc1
• Title of publication: 2-(Benzoylmethylsulfanyl)-6-methoxy-1<i>H</i>-benzimidazole
• Authors of publication: Daniel E. Lynch; Ian McClenaghan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o363 - o364
• a: 5.7681 ± 0.0003 Å
• b: 9.8914 ± 0.0006 Å
• c: 24.4281 ± 0.0016 Å
• α: 90°
• β: 96.798 ± 0.003°
• γ: 90°
• Cell volume: 1383.94 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.1041
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes