Information card for entry 4035693

Structure parameters

• Formula: C19 H25 F2 N O5
• Calculated formula: C19 H25 F2 N O5
• SMILES: FC(F)(C/C(=C/NC(=O)C12CC3CC(C1)CC(C2)C3)C(=O)O)C(=O)OCC
• Title of publication: Synthesis of Difluoroalkyl Unsaturated β-Amino Acid Derivatives Exclusively through Alkyne Difunctionalization.
• Authors of publication: Wang, Qiang; Jin, Jia-Ni; Chen, Xi; Wang, Xin-Gang; Zhang, Bo-Sheng; Ma, Jun-Wei; Liang, Yong-Min
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 23
• Pages of publication: 14626 - 14636
• a: 12.1264 ± 0.0007 Å
• b: 12.1086 ± 0.0004 Å
• c: 13.6351 ± 0.0009 Å
• α: 90°
• β: 111.794 ± 0.007°
• γ: 90°
• Cell volume: 1859 ± 0.2 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No