Information card for entry 4022934

Structure parameters

• Formula: C18 H19 N O2 S
• Calculated formula: C18 H19 N O2 S
• SMILES: c12ccc(cc1C[C@@H]1C[C@H](CN1S2(=O)=O)c1ccccc1)C.c12ccc(cc1C[C@H]1C[C@@H](CN1S2(=O)=O)c1ccccc1)C
• 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: 9.0989 ± 0.0008 Å
• b: 10.8894 ± 0.0009 Å
• c: 15.5127 ± 0.0013 Å
• α: 90°
• β: 96.359 ± 0.003°
• γ: 90°
• Cell volume: 1527.6 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.539
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No