Information card for entry 4037050

Structure parameters

• Chemical name: 2-[(Fluoro-2-benzothiazolylsulfonyl)-ethyl]-1-benzylpyrrolidine
• Formula: C19 H19 F N2 O2 S2
• Calculated formula: C19 H19 F N2 O2 S2
• SMILES: S(=O)(=O)([C@H](F)[C@@H]1N(Cc2ccccc2)CCC1)c1sc2c(n1)cccc2.S(=O)(=O)([C@@H](F)[C@H]1N(Cc2ccccc2)CCC1)c1sc2c(n1)cccc2
• Title of publication: Access to Fluoropyrrolidines by Intramolecular Aza-Michael Addition Reaction.
• Authors of publication: Le Guen, Clothilde; Tran Do, Minh-Loan; Chardon, Aurélien; Lebargy, Cyril; Lohier, Jean-François; Pfund, Emmanuel; Lequeux, Thierry
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6714 - 6720
• a: 12.6636 ± 0.0003 Å
• b: 15.0363 ± 0.0003 Å
• c: 10.1827 ± 0.0002 Å
• α: 90°
• β: 106.353 ± 0.001°
• γ: 90°
• Cell volume: 1860.49 ± 0.07 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• 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: 0.0664
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No