Information card for entry 1560204

Structure parameters

• Formula: C19 H18 N2 O2 S2
• Calculated formula: C19 H18 N2 O2 S2
• SMILES: s1c([C@H]2N(c3ccccc3)[C@H](N[C@@H]2C(=O)OC)c2sccc2)ccc1
• Title of publication: Chiral Lewis acid-bonded picolinaldehyde enables enantiodivergent carbonyl catalysis in the Mannich/condensation reaction of glycine ester
• Authors of publication: Zhong, Xia; Zhong, Ziwei; Wu, Zhikun; Ye, Zhen; Feng, Yuxiang; Dong, Shunxi; Liu, Xiaohua; Peng, Qian; Feng, Xiaoming
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 4353 - 4360
• a: 9.6009 ± 0.0002 Å
• b: 10.3983 ± 0.0002 Å
• c: 9.9867 ± 0.0002 Å
• α: 90°
• β: 115.222 ± 0.001°
• γ: 90°
• Cell volume: 901.95 ± 0.03 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 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: 0.0242
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No