Information card for entry 1544396

Structure parameters

• Chemical name: 5-Methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl)]sulfinyl}-1-(prop-2-yn-1-yl)-1<i>H</i>-benzimidazole
• Formula: C20 H21 N3 O3 S
• Calculated formula: C20 H21 N3 O3 S
• SMILES: S(=O)(c1nc2c(n1CC#C)ccc(OC)c2)Cc1ncc(c(OC)c1C)C
• Title of publication: 5-Methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl)]sulfinyl}-1-(prop-2-yn-1-yl)-1<i>H</i>-benzimidazole
• Authors of publication: El Bakri, Youness; Ramli, Youssef; Harmaoui, Abdallah; Elhafi, Mohamed; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 10
• Pages of publication: x161695
• a: 4.5974 ± 0.0003 Å
• b: 30.675 ± 0.002 Å
• c: 13.809 ± 0.0009 Å
• α: 90°
• β: 91.961 ± 0.001°
• γ: 90°
• Cell volume: 1946.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1019
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.2167
• Weighted residual factors for all reflections included in the refinement: 0.2257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes