Information card for entry 4029710

Structure parameters

• Chemical name: (3SR,4RS)-3-(benzyloxy)-4-(pentafluorosulfanylmethyl)- -1-(4-methoxyphenyl)azetidin-2-one
• Formula: C18 H18 F5 N O3 S
• Calculated formula: C18 H18 F5 N O3 S
• SMILES: S(C[C@@H]1N(c2ccc(OC)cc2)C(=O)[C@@H]1OCc1ccccc1)(F)(F)(F)(F)F.S(C[C@H]1N(c2ccc(OC)cc2)C(=O)[C@H]1OCc1ccccc1)(F)(F)(F)(F)F
• Title of publication: Diastereoselectivity in the Staudinger reaction of pentafluorosulfanylaldimines and ketimines.
• Authors of publication: Penger, Alexander; von Hahmann, Cortney N.; Filatov, Alexander S.; Welch, John T.
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2013
• Journal volume: 9
• Pages of publication: 2675 - 2680
• a: 5.958 ± 0.0011 Å
• b: 14.455 ± 0.003 Å
• c: 20.381 ± 0.004 Å
• α: 90°
• β: 92.069 ± 0.002°
• γ: 90°
• Cell volume: 1754.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0352
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No