Information card for entry 2243302

Structure parameters

• Chemical name: 2-[Bis(benzylsulfanyl)methyl]-6-methoxyphenol
• Formula: C22 H22 O2 S2
• Calculated formula: C22 H22 O2 S2
• SMILES: S(C(SCc1ccccc1)c1cccc(OC)c1O)Cc1ccccc1
• Title of publication: Crystal structure of 2-[bis(benzylsulfanyl)methyl]-6-methoxyphenol
• Authors of publication: Raghuvanshi, Abhinav; Knauer, Lena; Viau, Lydie; Knorr, Michael; Strohmann, Carsten
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• Pages of publication: 484 - 487
• a: 7.7418 ± 0.0008 Å
• b: 13.856 ± 0.003 Å
• c: 36.197 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3882.9 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0403
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No