Information card for entry 7229620

Structure parameters

• Formula: C14 H18 O2 S
• Calculated formula: C14 H18 O2 S
• SMILES: S([C@H]1[C@](O)(C[C@H](CC1=O)C)C)c1ccccc1.S([C@@H]1[C@@](O)(C[C@@H](CC1=O)C)C)c1ccccc1
• Title of publication: Organic oxidations promoted in vortex driven thin films under continuous flow
• Authors of publication: Pye, Scott J.; Dalgarno, Scott J.; Chalker, Justin M.; Raston, Colin L.
• Journal of publication: Green Chemistry
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 1
• Pages of publication: 118
• a: 7.8477 ± 0.0005 Å
• b: 7.955 ± 0.0005 Å
• c: 20.8582 ± 0.0011 Å
• α: 90°
• β: 96.801 ± 0.002°
• γ: 90°
• Cell volume: 1292.98 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No