Information card for entry 4132938

Structure parameters

• Formula: C24 H34 B N3 O3 S
• Calculated formula: C24 H34 B N3 O3 S
• SMILES: S=C(Nc1ccccc1)N[C@H]1[C@H](N(Cc2c(cccc2)B(O)O)C)CCCC1.O=C(C)C
• Title of publication: Mechanistic Insight into Asymmetric Hetero-Michael Addition of α,β-Unsaturated Carboxylic Acids Catalyzed by Multifunctional Thioureas.
• Authors of publication: Hayama, Noboru; Kuramoto, Ryuta; Földes, Tamás; Nishibayashi, Kazuya; Kobayashi, Yusuke; Pápai, Imre; Takemoto, Yoshiji
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 38
• Pages of publication: 12216 - 12225
• a: 8.2945 ± 0.0017 Å
• b: 16.449 ± 0.004 Å
• c: 18.288 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2495.1 ± 1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 2.021
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No