Information card for entry 7212433

Structure parameters

• Formula: C16 H18 O2 S
• Calculated formula: C16 H18 O2 S
• SMILES: S([C@@H](c1ccc(OC)cc1)C)c1ccc(OC)cc1
• Title of publication: Does intermolecular SO⋯H‒C‒SO hydrogen bonding in sulfoxides and sulfones provide a robust supramolecular synthon in the solid state?
• Authors of publication: Brondel, Nicolas; Moynihan, Eamonn J. A.; Lehane, K. Niamh; Eccles, Kevin S.; Elcoate, Curtis J.; Coles, Simon J.; Lawrence, Simon E.; Maguire, Anita R.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2910
• a: 8.1016 ± 0.0003 Å
• b: 5.30912 ± 0.00018 Å
• c: 16.8806 ± 0.0005 Å
• α: 90°
• β: 97.057 ± 0.003°
• γ: 90°
• Cell volume: 720.57 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No