Information card for entry 7223073

Structure parameters

• Common name: squaramide based cinchona catalyst
• Chemical name: 3-(benzylamino)-4-(((1S)-(6-methoxyquinolin-4-yl)((2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)amino)cyclobut-3-ene-1,2-dione
• Formula: C31 H32 N4 O3
• Calculated formula: C31 H32 N4 O3
• SMILES: O(c1cc2c([C@H](NC3=C(NCc4ccccc4)C(=O)C3=O)[C@H]3N4C[C@H](C=C)[C@@H](CC4)C3)ccnc2cc1)C
• Title of publication: Mechanistic investigations of bifunctional squaramide organocatalyst in asymmetric Michael reaction, observation of stereoselective retro-Michael reaction
• Authors of publication: Soos, Tibor; Csámpai, Antal; Holczbauer, Tamas; Mika, Laszlo T.; Varga, Eszter; Kardos, György
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.779 ± 0.0002 Å
• b: 11.64 ± 0.0002 Å
• c: 26.194 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2676.7 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0547
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No