Information card for entry 4134195

Structure parameters

• Formula: C27 H30 N2 O3 S
• Calculated formula: C27 H30 N2 O3 S
• SMILES: S([C@@H](C(=O)N(C)c1ccccc1)[C@H](NC(=O)OC(C)(C)C)c1ccccc1)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: 8.6108 ± 0.0009 Å
• b: 16.6846 ± 0.0017 Å
• c: 17.8727 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2567.7 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0449
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No