Information card for entry 7119489

Structure parameters

• Formula: C22 H27 N O2
• Calculated formula: C22 H27 N O2
• SMILES: O=C(OC(C)(C)C)[C@](N)([C@@H](C=C)c1ccc(cc1)C)c1ccccc1
• Title of publication: Ir/PTC cooperatively catalyzed asymmetric umpolung allylation of α-imino ester enabled synthesis of α-quaternary amino acid derivatives bearing two vicinal stereocenters.
• Authors of publication: Su, Yong-Liang; Li, Yu-Hui; Chen, Yu-Gen; Han, Zhi-Yong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1985 - 1988
• a: 11.8823 ± 0.0002 Å
• b: 6.1606 ± 0.0001 Å
• c: 13.2198 ± 0.0002 Å
• α: 90°
• β: 99.151 ± 0.001°
• γ: 90°
• Cell volume: 955.4 ± 0.03 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No