Information card for entry 4110741

Structure parameters

• Formula: C18 H19 N O3 S
• Calculated formula: C18 H19 N O3 S
• SMILES: S([C@@H](OC(=O)C)C(=O)NCc1ccccc1)c1ccc(cc1)C
• 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: 5.739 ± 0.0004 Å
• b: 11.5465 ± 0.0008 Å
• c: 24.7603 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1640.75 ± 0.19 ų
• Cell temperature: 93.1 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 significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No