Information card for entry 4134196

Structure parameters

• Formula: C23 H23 N O5 S2
• Calculated formula: C23 H23 N O5 S2
• SMILES: S(=O)(=O)(c1ccccc1)[C@H](C(=O)N(C)c1ccccc1)CCS(=O)(=O)c1ccccc1
• Title of publication: Development of Chiral Ureates as Chiral Strong Brønsted Base Catalysts.
• Authors of publication: Kondoh, Azusa; Ishikawa, Sho; Terada, Masahiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 8
• Pages of publication: 3724 - 3728
• a: 8.4797 ± 0.0014 Å
• b: 9.7632 ± 0.0017 Å
• c: 13.361 ± 0.002 Å
• α: 90°
• β: 101.819 ± 0.007°
• γ: 90°
• Cell volume: 1082.7 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0431
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No