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Information card for entry 4035695
Preview
Coordinates | 4035695.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H17 F2 N O5 |
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Calculated formula | C12 H17 F2 N O5 |
SMILES | FC(F)(C/C(=C/NC(=O)CCC)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 | 5.368 ± 0.0006 Å |
b | 8.8589 ± 0.0009 Å |
c | 15.7536 ± 0.0014 Å |
α | 74.167 ± 0.008° |
β | 81.776 ± 0.009° |
γ | 84.811 ± 0.009° |
Cell volume | 712.28 ± 0.13 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 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 | 0.0921 |
Residual factor for significantly intense reflections | 0.076 |
Weighted residual factors for significantly intense reflections | 0.2293 |
Weighted residual factors for all reflections included in the refinement | 0.2588 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.