Information card for entry 4024473

Structure parameters

• Formula: C20 H23 N O2 S
• Calculated formula: C20 H23 N O2 S
• SMILES: S1(=O)(=Nc2c([C@@H](C1)CC(=O)C(C)(C)C)cccc2)c1ccccc1
• Title of publication: Benzothiazines in Synthesis. Further Studies of the Intramolecular, Stereoselective Addition of Sulfonimidoyl Carbanions to α,β-Unsaturated Functional Groups
• Authors of publication: Michael Harmata; Kanok-on Rayanil; Vinson R. Espejo; Charles L. Barnes
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3214 - 3216
• a: 27.856 ± 0.003 Å
• b: 6.5846 ± 0.0007 Å
• c: 10.3007 ± 0.0011 Å
• α: 90°
• β: 104.099 ± 0.002°
• γ: 90°
• Cell volume: 1832.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No