Information card for entry 4022696

Structure parameters

• Formula: C16 H19 N O4 S
• Calculated formula: C16 H19 N O4 S
• SMILES: O=S1(=O)c2ccccc2[C@H]2CN1C(=C2)COC(=O)C(C)(C)C
• Title of publication: The Double Reduction of Cyclic Sulfonamides for the Synthesis of (4S-Phenylpyrrolidin-2R-yl)methanol and 2S-Methyl-4S-phenylpyrrolidine
• Authors of publication: Paul Evans
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1830 - 1833
• a: 9.9667 ± 0.0008 Å
• b: 11.6617 ± 0.0009 Å
• c: 13.5269 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1572.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0407
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No