Information card for entry 4022935

Structure parameters

• Chemical name: 1-Cyclohexylmethyl-8-methyl-2,3,10,10a-tetrahydro-1H-pyrrolo[1,2-b] [1,2]benzothiazine 5,5-dioxide
• Formula: C19 H27 N O2 S
• Calculated formula: C19 H27 N O2 S
• SMILES: S1(=O)(=O)N2CC[C@H]([C@@H]2Cc2c1ccc(c2)C)CC1CCCCC1.S1(=O)(=O)N2CC[C@@H]([C@H]2Cc2c1ccc(c2)C)CC1CCCCC1
• Title of publication: Pyrrolidine and Piperidine Formation via Copper(II) Carboxylate-Promoted Intramolecular Carboamination of Unactivated Olefins: Diastereoselectivity and Mechanism
• Authors of publication: Eric S. Sherman; Peter H. Fuller; Dhanalakshmi Kasi; Sherry R. Chemler
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3896 - 3905
• a: 11.0885 ± 0.0013 Å
• b: 6.3626 ± 0.0008 Å
• c: 25.563 ± 0.003 Å
• α: 90°
• β: 100.547 ± 0.005°
• γ: 90°
• Cell volume: 1773.1 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No