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Information card for entry 7155857
Preview
| Coordinates | 7155857.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | KMK |
|---|---|
| Formula | C21 H18 Br N2 O2 |
| Calculated formula | C21 H18 Br N2 O2 |
| SMILES | Brc1ccc2c(C[C@@](C2=O)(C#N)C(=O)Nc2ccc(cc2)C(C)(C)C)c1 |
| Title of publication | Enantioselective Electrophilic Cyanation of β-keto Amides Catalysed by Cinchona Organocatalyst |
| Authors of publication | Chen, Fu-Xue; Karmaker, Pran Gopal; Qiu, Jiashen; Wu, Di; Yin, Hongquan; Yang, Zhuo; Ren, Mengmeng |
| Journal of publication | Org. Biomol. Chem. |
| Year of publication | 2017 |
| a | 20.508 ± 0.007 Å |
| b | 7.052 ± 0.002 Å |
| c | 15.829 ± 0.006 Å |
| α | 90° |
| β | 120.795 ± 0.015° |
| γ | 90° |
| Cell volume | 1966.5 ± 1.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.1353 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.1035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.934 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200116 (current) | 2017-09-02 | cif/ Adding structures of 7155857 via cif-deposit CGI script. |
7155857.cif |
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