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Information card for entry 1543944
Preview
| Coordinates | 1543944.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H11 Br Cl3 N2 O7 P |
|---|---|
| Calculated formula | C16 H11 Br Cl3 N2 O7 P |
| SMILES | BrC1=CN([C@@H](P(=O)(OCC)OCC)c2c1c(N(=O)=O)ccc2)C(=O)OCC(Cl)(Cl)Cl |
| Title of publication | Enantioselective dearomatization of isoquinolines by anion-binding catalysis en route to cyclic α-aminophosphonates |
| Authors of publication | Ray Choudhury, Abhijnan; Mukherjee, Santanu |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| a | 5.5852 ± 0.0004 Å |
| b | 15.8761 ± 0.0011 Å |
| c | 24.5341 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2175.5 ± 0.3 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0478 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0831 |
| Weighted residual factors for all reflections included in the refinement | 0.0868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 185910 (current) | 2016-08-20 | cif/ Adding structures of 1543944 via cif-deposit CGI script. |
1543944.cif |
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