Information card for entry 4110738

Structure parameters

• Formula: C17 H19 N O2 S
• Calculated formula: C17 H19 N O2 S
• SMILES: S(=O)(c1ccc(cc1)C)CC(=O)N[C@@H](C)c1ccccc1
• Title of publication: Highly Stereoselective Asymmetric Pummerer Reactions That Incorporate Intermolecular and Intramolecular Nonbonded S...O Interactions
• Authors of publication: Yoshimitsu Nagao; Satoshi Miyamoto; Motoyuki Miyamoto; Hiroe Takeshige; Kazuhiko Hayashi; Shigeki Sano; Motoo Shiro; Kentaro Yamaguchi; Yoshihisa Sei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 9722 - 9729
• a: 8.4009 ± 0.0014 Å
• b: 9.622 ± 0.0015 Å
• c: 9.9493 ± 0.0016 Å
• α: 90°
• β: 100.323 ± 0.0008°
• γ: 90°
• Cell volume: 791.2 ± 0.2 ų
• Cell temperature: 93.1 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 significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No