Information card for entry 1543040

Structure parameters

• Chemical name: 5-Acetyl-2-{[(1<i>H</i>-benzimidazol-2-yl)methyl]sulfanyl}-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile
• Formula: C24 H20 N4 O2 S
• Calculated formula: C24 H20 N4 O2 S
• SMILES: S(c1nc(c(c(c1C#N)c1ccc(OC)cc1)C(=O)C)C)Cc1[nH]c2ccccc2n1
• Title of publication: 5-Acetyl-2-{[(1<i>H</i>-benzimidazol-2-yl)methyl]sulfanyl}-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile
• Authors of publication: Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Ahmed, Gamal A.-W.; Albayati, Mustafa R.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 4
• Pages of publication: x160492
• a: 9.8513 ± 0.0002 Å
• b: 15.0619 ± 0.0002 Å
• c: 28.931 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4292.76 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes