Information card for entry 7151325

Structure parameters

• Formula: C18 H25 N O6 S
• Calculated formula: C18 H25 N O6 S
• SMILES: N1([C@@H](CC[C@H]1C(=O)OCC)S(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C
• Title of publication: trans-2,5-Disubstituted pyrrolidines: Rapid stereocontrolled access from sulfones.
• Authors of publication: Moloney, Mark G.; Panchal, Terry; Pike, Richard
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 21
• Pages of publication: 3894 - 3897
• a: 10.6783 ± 0.0003 Å
• b: 8.1891 ± 0.0002 Å
• c: 11.1365 ± 0.0003 Å
• α: 90°
• β: 98.9319 ± 0.0017°
• γ: 90°
• Cell volume: 962.03 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for all reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No