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Information card for entry 4035692
Preview
Coordinates | 4035692.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H19 F2 N O5 |
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Calculated formula | C13 H19 F2 N O5 |
SMILES | FC(F)(C/C(=C/NC(=O)C(C)(C)C)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 | 5.7929 ± 0.0011 Å |
b | 10.1326 ± 0.0013 Å |
c | 13.119 ± 0.003 Å |
α | 92.577 ± 0.013° |
β | 94.129 ± 0.016° |
γ | 93.294 ± 0.013° |
Cell volume | 765.8 ± 0.2 Å3 |
Cell temperature | 173 ± 0.1 K |
Ambient diffraction temperature | 173 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.063 |
Residual factor for significantly intense reflections | 0.0477 |
Weighted residual factors for significantly intense reflections | 0.1078 |
Weighted residual factors for all reflections included in the refinement | 0.1212 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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