Information card for entry 7225396

Structure parameters

• Formula: C19 H22.5 N O4.5 S
• Calculated formula: C19 H22.5 N O4.5 S
• SMILES: S(=O)(=O)(N1[C@H](O)C[C@H]([C@@H]1C(=O)C)c1ccccc1)c1ccc(cc1)C.O
• Title of publication: Prochiral Alkyl-aminomethyl Ketones as Convenient Precursors for Efficient Synthesis of Chiral (2,3,5)- Tri-substitued Pyrrolidines via an Organo-Catalysed Tandem Reaction
• Authors of publication: Song, Yuming; Li, Ke; Shu, Tao; Xie, Yamei; Zhang, Yixin; Qu, Jingping
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.156 ± 0.003 Å
• b: 17.874 ± 0.005 Å
• c: 20.771 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3770.5 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No