Information card for entry 7248512

Structure parameters

• Formula: C25 H33 N O4
• Calculated formula: C25 H33 N O4
• SMILES: O=C1CCCC[C@@H]1[C@H](Nc1ccc(OC)cc1)C(=O)OC12CC3CC(C1)CC(C2)C3
• Title of publication: Ethanol-assisted mechanochemical asymmetric cross-dehydrogenative coupling reaction with recoverable chiral amine/NaCl for accessing chiral α-alkyl α-glycine derivatives
• Authors of publication: Yu, Jingbo; Chen, Hong; Zhang, Ziwen; Fang, Yuxin; Ying, Tao; Su, Weike
• Journal of publication: Green Chemistry
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 11
• Pages of publication: 6570 - 6577
• a: 6.8247 ± 0.0001 Å
• b: 15.1975 ± 0.0003 Å
• c: 20.6745 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2144.33 ± 0.07 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0464
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No