Information card for entry 7106110

Structure parameters

• Formula: C22 H19 N O3 S
• Calculated formula: C22 H19 N O3 S
• SMILES: S(C(=O)c1ccc(N(=O)=O)cc1)[C@@](C)(c1ccccc1)c1ccc(cc1)C
• Title of publication: Enantioselective synthesis of tertiary thiols by intramolecular arylation of lithiated thiocarbamates
• Authors of publication: Paul MacLellan; Jonathan Clayden
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 3395
• a: 7.686 ± 0.004 Å
• b: 6.722 ± 0.003 Å
• c: 18.277 ± 0.009 Å
• α: 90°
• β: 93.998 ± 0.008°
• γ: 90°
• Cell volume: 942 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.223
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No