Information card for entry 2015613

Structure parameters

• Chemical name: (2S,R~S~)-6-Phenyl-1-(p-tolylsulfinyl)hexa-3(E),5(E)-dien-2-ol
• Formula: C19 H20 O2 S
• Calculated formula: C19 H20 O2 S
• SMILES: S(=O)(c1ccc(cc1)C)C[C@@H](O)/C=C/C=C/c1ccccc1
• Title of publication: (2<i>S</i>,<i>R</i>~S~)-6-Phenyl-1-(<i>p</i>-tolylsulfinyl)hexa-3(<i>E</i>),5(<i>E</i>)-dien-2-ol
• Authors of publication: Oscar Donoso-Tauda; Carlos A. Escobar; Ramiro Araya-Maturana; Andrés Vega
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o631 - o632
• a: 5.9765 ± 0.0012 Å
• b: 7.9484 ± 0.0016 Å
• c: 18.13 ± 0.004 Å
• α: 90°
• β: 96.439 ± 0.004°
• γ: 90°
• Cell volume: 855.8 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0848
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes