Information card for entry 4022974

Structure parameters

• Formula: C17 H21 N O2 S
• Calculated formula: C17 H20 N O2 S
• SMILES: Cc1ccc([C@@H](C)COC(=O)N[C@@H](C)c2ccccc2)s1
• Title of publication: Synthesis of α-Heteroarylpropanoic Acid via Asymmetric Hydroformylation Catalyzed by Rh(I)-(R,S)-BINAPHOS and the Subsequent Oxidation
• Authors of publication: Ryo Tanaka; Koji Nakano; Kyoko Nozaki
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 8671 - 8676
• a: 5.191 ± 0.003 Å
• b: 11.306 ± 0.007 Å
• c: 27.188 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1595.6 ± 1.7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0553
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No