Information card for entry 7127085

Structure parameters

• Chemical name: (3S,4S,5R)-5-benzyl-3-butyl-4-hydroxy-4-phenyl-1-tosylpyrrolidin-2-one
• Formula: C28 H31 N O4 S
• Calculated formula: C28 H31 N O4 S
• SMILES: S(=O)(=O)(N1C(=O)[C@H]([C@@](O)([C@H]1Cc1ccccc1)c1ccccc1)CCCC)c1ccc(C)cc1
• Title of publication: An efficient [3+2] annulation for the asymmetric synthesis of densely-functionalized pyrrolidinones and γ-butenolides.
• Authors of publication: Qian, Hui; Sun, Song; Zhao, Wanxiang; Sun, Jianwei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 76
• Pages of publication: 11295 - 11298
• a: 11.8701 ± 0.0004 Å
• b: 9.35538 ± 0.00018 Å
• c: 12.279 ± 0.0004 Å
• α: 90°
• β: 117.558 ± 0.004°
• γ: 90°
• Cell volume: 1208.87 ± 0.08 ų
• Cell temperature: 99.9 ± 0.5 K
• Ambient diffraction temperature: 99.9 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No