Information card for entry 2219743

Structure parameters

• Chemical name: (2<i>S</i>)-Ethyl 2-[(<i>S</i>~s~)-benzylsulfinylamino]-3,3-dimethylbutanoate
• Formula: C15 H23 N O3 S
• Calculated formula: C15 H23 N O3 S
• SMILES: S(=O)(N[C@H](C(=O)OCC)C(C)(C)C)Cc1ccccc1
• Title of publication: (2<i>S</i>)-Ethyl 2-[(<i>S</i>~s~)-benzylsulfinylamino]-3,3-dimethylbutanoate
• Authors of publication: Zheng, Wei; Sun, Xun; Sun, Jie; Wei, Bang-Guo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1933
• a: 11.166 ± 0.002 Å
• b: 7.1917 ± 0.0014 Å
• c: 11.46 ± 0.002 Å
• α: 90°
• β: 115.473 ± 0.003°
• γ: 90°
• Cell volume: 830.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes