Information card for entry 4028424

Structure parameters

• Formula: C21 H24 F N O5 S
• Calculated formula: C21 H24 F N O5 S
• SMILES: S(=O)(=O)([C@H](Cc1ccc(cc1)F)[C@@H]1N(O)C[C@H]2OC(O[C@@H]12)(C)C)c1ccccc1
• Title of publication: Domino Elimination/Nucleophilic Addition in the Synthesis of Chiral Pyrrolidines
• Authors of publication: Mari Fe Flores; Pilar García-García; Narciso M. Garrido; Isidro S. Marcos; Francisca Sanz-González; David Díez
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7068 - 7075
• a: 10.7117 ± 0.0004 Å
• b: 7.4436 ± 0.0002 Å
• c: 13.429 ± 0.0005 Å
• α: 90°
• β: 99.092 ± 0.002°
• γ: 90°
• Cell volume: 1057.29 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No