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Information card for entry 4037510
Preview
Coordinates | 4037510.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H15 F3 N2 O4 S |
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Calculated formula | C18 H15 F3 N2 O4 S |
SMILES | S(=O)(=O)(N1[C@@H](C(F)(F)F)[C@H]1/C=C/c1ccc(N(=O)=O)cc1)c1ccc(cc1)C.S(=O)(=O)(N1[C@H](C(F)(F)F)[C@@H]1/C=C/c1ccc(N(=O)=O)cc1)c1ccc(cc1)C |
Title of publication | Diastereoselective Synthesis of CF<sub>3</sub>-Containing Vicinal Diamines. |
Authors of publication | Huang, Qiu-Xia; Zheng, Qu-Tong; Duan, Yaya; Lin, Jin-Hong; Xiao, Ji-Chang; Zheng, Xing |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 15 |
Pages of publication | 8273 - 8281 |
a | 6.0926 ± 0.0007 Å |
b | 12.1228 ± 0.0014 Å |
c | 15.3871 ± 0.0016 Å |
α | 73.037 ± 0.002° |
β | 86.996 ± 0.003° |
γ | 81.089 ± 0.002° |
Cell volume | 1073.9 ± 0.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0815 |
Residual factor for significantly intense reflections | 0.0597 |
Weighted residual factors for significantly intense reflections | 0.1662 |
Weighted residual factors for all reflections included in the refinement | 0.1791 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4037510.html
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Users of the data should acknowledge the original authors of the
structural data.