Information card for entry 4024474

Structure parameters

• Formula: C22 H18 Cl N O2 S
• Calculated formula: C22 H18 Cl N O2 S
• SMILES: Clc1ccc(C(=O)C[C@@H]2CS(=O)(=Nc3c2cccc3)c2ccccc2)cc1
• 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: 14.1895 ± 0.0004 Å
• b: 14.1895 ± 0.0004 Å
• c: 9.755 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1964.09 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No