Information card for entry 4024472

Structure parameters

• Formula: C22 H19 N O2 S
• Calculated formula: C22 H19 N O2 S
• SMILES: S1(=O)(=Nc2c([C@@H](C1)CC(=O)c1ccccc1)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: 8.1614 ± 0.0005 Å
• b: 12.3551 ± 0.0007 Å
• c: 17.731 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1787.9 ± 0.19 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: 0.0368
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0773
• 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