Information card for entry 7151428

Structure parameters

• Formula: C16 H17 N O3 S2
• Calculated formula: C16 H17 N O3 S2
• SMILES: S1(=O)C2(S(=O)CC1)C[C@@H]1N([C@H]2C=CC1=O)Cc1ccccc1.S1(=O)C2(S(=O)CC1)C[C@H]1N([C@@H]2C=CC1=O)Cc1ccccc1
• Title of publication: Highly diastereoselective 1,3-dipolar cycloaddition reactions of trans-2-methylene-1,3-dithiolane 1,3-dioxide with 3-oxidopyridinium and 3-oxidopyrylium betaines: a route to the tropane skeleton
• Authors of publication: Aggarwal, Varinder K.; Grainger, Richard S.; Newton, Gary K.; Spargo, Peter L.; Hobson, Adrian D.; Adams, Harry
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 11
• Pages of publication: 1884
• a: 15.087 ± 0.002 Å
• b: 6.443 ± 0.002 Å
• c: 16.736 ± 0.002 Å
• α: 90°
• β: 106.84 ± 0.01°
• γ: 90°
• Cell volume: 1557.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections: 0.1117
• Weighted residual factors for significantly intense reflections: 0.103
• Goodness-of-fit parameter for all reflections: 1.075
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No