Information card for entry 4025187

Structure parameters

• Formula: C23 H32 N2 O4 S
• Calculated formula: C23 H32 N2 O4 S
• SMILES: [C@@H](C(=O)N[C@H](C(=O)[O-])c1ccccc1)(CC(C)C)[NH3+].CS(c1cc(c(cc1)C)C)=O
• Title of publication: Predominant (S)-Enantioselective Inclusion of Aryl Methyl Sulfoxides by (S)-Isoleucyl-(S)-phenylglycines
• Authors of publication: Motohiro Akazome; Ai Doba; Shoji Matsumoto; Katsuyuki Ogura
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 660 - 665
• a: 5.8273 ± 0.001 Å
• b: 15.945 ± 0.003 Å
• c: 24.097 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2239 ± 0.7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0546
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No