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Information card for entry 7224641
Preview
| Coordinates | 7224641.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H7 F3 N2 O2 |
|---|---|
| Calculated formula | C10 H7 F3 N2 O2 |
| SMILES | FC(F)(F)[C@](c1ccccc1)(C#N)CN(=O)=O |
| Title of publication | Catalytic asymmetric synthesis of enantioenriched β-nitronitrile bearing a C-CF3 stereogenic center |
| Authors of publication | Jakhar, Ajay; Kumari, Prathibha; Nazish, Mohd; Khan, Noor-ul Hasan; Kureshy, Rukhsana Ilyas; Abdi, Sayed H. R.; Eringathodi, Suresh |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 8.085 ± 0.005 Å |
| b | 6.71 ± 0.004 Å |
| c | 10.341 ± 0.006 Å |
| α | 90° |
| β | 93.418 ± 0.009° |
| γ | 90° |
| Cell volume | 560 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1184 |
| Residual factor for significantly intense reflections | 0.0902 |
| Weighted residual factors for significantly intense reflections | 0.1719 |
| Weighted residual factors for all reflections included in the refinement | 0.1827 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.187 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178328 (current) | 2016-03-18 | cif/ Adding structures of 7224641 via cif-deposit CGI script. |
7224641.cif |
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