Information card for entry 4035504

Structure parameters

• Chemical name: 2-cyano-1-methyl-3-(4-methoxyphenyl)-2-(2-phenylsulfonylethyl)piperidine
• Formula: C22 H24 N2 O3 S
• Calculated formula: C22 H24 N2 O3 S
• SMILES: S(=O)(=O)(CC[C@]1(N(CCC[C@@H]1c1ccc(OC)cc1)C)C#N)c1ccccc1.S(=O)(=O)(CC[C@@]1(N(CCC[C@H]1c1ccc(OC)cc1)C)C#N)c1ccccc1
• Title of publication: Domino Reaction of Pyrrolidinium Ylides: Michael Addition/[1,2]-Stevens Rearrangement.
• Authors of publication: Kowalkowska, Anna; Jończyk, Andrzej; Maurin, Jan K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 4105 - 4110
• a: 10.9048 ± 0.0001 Å
• b: 11.1714 ± 0.0001 Å
• c: 17.3132 ± 0.0001 Å
• α: 90°
• β: 95.541 ± 0.001°
• γ: 90°
• Cell volume: 2099.27 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No