Information card for entry 7247511

Structure parameters

• Formula: C21 H18 Cl N O2
• Calculated formula: C21 H18 Cl N O2
• SMILES: Clc1ccc(NC(c2ccccc2)(C(=O)OC)c2ccccc2)cc1
• Title of publication: A novel approach for synthesizing α-amino acids via formate mediated hydrogen transfer using a carbon source
• Authors of publication: Zhao, Tian-Tian; Zhang, Xu-Gang; He, Wen-Bo; Xu, Peng-Fei
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 21
• Pages of publication: 8539 - 8543
• a: 10.4508 ± 0.0002 Å
• b: 12.4654 ± 0.0002 Å
• c: 14.1577 ± 0.0003 Å
• α: 90°
• β: 99.135 ± 0.002°
• γ: 90°
• Cell volume: 1820.98 ± 0.06 ų
• Cell temperature: 300.88 ± 0.1 K
• Ambient diffraction temperature: 300.88 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No