Information card for entry 4024475

Structure parameters

• Formula: C23 H21 N O3 S
• Calculated formula: C23 H21 N O3 S
• SMILES: S1(=O)(=Nc2c([C@@H](C1)CC(=O)c1c(OC)cccc1)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: 7.4625 ± 0.0008 Å
• b: 12.4146 ± 0.0014 Å
• c: 20.858 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1932.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No