Information card for entry 7062720

Structure parameters

• Formula: C12 H12 Cl N O3
• Calculated formula: C12 H12 Cl N O3
• SMILES: Clc1ccc(cc1)[C@@H]1CC(=O)N[C@H]1C(=O)OC
• Title of publication: Chiral cyclopropenimine-catalyzed enantioselective Michael additions between benzophenone-imine of glycine esters and α,β-unsaturated pyrazolamides
• Authors of publication: Bai, Yu-Jun; Wang, Xue-Ying; Zhu, Si-Kai; Zheng, Xiao-Hui; Zhang, Sheng-Yong; Wang, Ping-An
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 40
• Pages of publication: 18811 - 18817
• a: 5.7785 ± 0.0003 Å
• b: 7.4826 ± 0.0003 Å
• c: 27.8645 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1204.81 ± 0.09 ų
• Cell temperature: 240 ± 0.1 K
• Ambient diffraction temperature: 240 ± 0.1 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: 0.0405
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No