Information card for entry 4037467

Structure parameters

• Formula: C27 H21 Cl2 F3 N2 O4
• Calculated formula: C27 H21 Cl2 F3 N2 O4
• SMILES: FC(F)(F)c1ccc([C@@H]2N3c4ccccc4O[C@@]3(C(=O)N[C@]2(c2ccccc2)C(=O)OC)C)cc1.ClCCl.FC(F)(F)c1ccc([C@H]2N3c4ccccc4O[C@]3(C(=O)N[C@@]2(c2ccccc2)C(=O)OC)C)cc1.ClCCl
• Title of publication: A Diastereoselective Multicomponent Reaction for Construction of Alkynylamide-Substituted α,β-Diamino Acid Derivatives To Hunt Hits.
• Authors of publication: Lei, Ruirui; Wu, Yong; Dong, Suzhen; Jia, Kaili; Liu, Shunying; Hu, Wenhao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 6
• Pages of publication: 2862 - 2869
• a: 10.539 ± 0.0012 Å
• b: 19.502 ± 0.002 Å
• c: 14.1053 ± 0.0017 Å
• α: 90°
• β: 111.24 ± 0.004°
• γ: 90°
• Cell volume: 2702.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.1039
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1991
• Weighted residual factors for all reflections included in the refinement: 0.23
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No