Information card for entry 2236669

Structure parameters

• Chemical name: 3-[1-(3-Hydroxybenzyl)-1<i>H</i>-benzimidazol-2-yl]phenol dimethyl sulfoxide monosolvate
• Formula: C22 H22 N2 O3 S
• Calculated formula: C22 H22 N2 O3 S
• SMILES: S(=O)(C)C.Oc1cc(Cn2c(nc3ccccc23)c2cc(O)ccc2)ccc1
• Title of publication: 3-[1-(3-Hydroxybenzyl)-1<i>H</i>-benzimidazol-2-yl]phenol dimethyl sulfoxide monosolvate
• Authors of publication: Quezada-Miriel, Magdalena; Avila-Sorrosa, Alcives; German-Acacio, Juan Manuel; Reyes-Martínez, Reyna; Morales-Morales, David
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o3053 - o3054
• a: 8.892 ± 0.001 Å
• b: 9.1951 ± 0.001 Å
• c: 13.1515 ± 0.0014 Å
• α: 85.399 ± 0.002°
• β: 71.947 ± 0.002°
• γ: 77.442 ± 0.002°
• Cell volume: 997.81 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes