Information card for entry 7150155

Structure parameters

• Formula: C20 H25 N O2 S2
• Calculated formula: C20 H25 N O2 S2
• SMILES: S(=O)(=O)(N1C(CCC1)C(Sc1ccccc1)(C)C)c1ccc(cc1)C
• Title of publication: Selective five- and six-membered cyclic amine syntheses via capture of episulfonium ions.
• Authors of publication: Fox, David J.; Morley, Thomas J.; Taylor, Sarah; Warren, Stuart
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 1369 - 1371
• a: 15.717 ± 0.003 Å
• b: 6.1884 ± 0.0012 Å
• c: 39.42 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3834.1 ± 1.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No