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Information card for entry 1568097
Preview
| Coordinates | 1568097.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H5 Cl N O6 Re |
|---|---|
| Calculated formula | C9 H5 Cl N O6 Re |
| SMILES | C(#[O])[Re]1(C#[O])(C#[O])([n]2ccc(cc2C(=O)O1)Cl)[OH2] |
| Title of publication | Enantioselective inhibition of the SARS-CoV-2 main protease with rhenium(i) picolinic acid complexes. |
| Authors of publication | Karges, Johannes; Giardini, Miriam A.; Blacque, Olivier; Woodworth, Brendon; Siqueira-Neto, Jair L; Cohen, Seth M. |
| Journal of publication | Chemical science |
| Year of publication | 2023 |
| Journal volume | 14 |
| Journal issue | 3 |
| Pages of publication | 711 - 720 |
| a | 9.3367 ± 0.0001 Å |
| b | 11.1259 ± 0.0001 Å |
| c | 22.22 ± 0.0002 Å |
| α | 90° |
| β | 99.672 ± 0.001° |
| γ | 90° |
| Cell volume | 2275.39 ± 0.04 Å3 |
| Cell temperature | 160 ± 1 K |
| Ambient diffraction temperature | 160 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0136 |
| Residual factor for significantly intense reflections | 0.0134 |
| Weighted residual factors for significantly intense reflections | 0.033 |
| Weighted residual factors for all reflections included in the refinement | 0.0336 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.289 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281396 (current) | 2023-03-04 | cif/ Updating files of 1568094, 1568095, 1568096, 1568097, 1568098, 1568099, 1568100, 1568101, 1568102, 1568103, 1568104, 1568105, 1568106, 1568107, 1568108, 1568109, 1568110, 1568111, 1568112, 1568113, 1568114, 1568115, 1568116, 1568117, 1568118, 1568119, 1568120, 1568121, 1568122 Original log message: Adding full bibliography for 1568094--1568122.cif. |
1568097.cif |
| 279877 | 2022-12-14 | cif/ Adding structures of 1568094, 1568095, 1568096, 1568097, 1568098, 1568099, 1568100, 1568101, 1568102, 1568103, 1568104, 1568105, 1568106, 1568107, 1568108, 1568109, 1568110, 1568111, 1568112, 1568113, 1568114, 1568115, 1568116, 1568117, 1568118, 1568119, 1568120, 1568121, 1568122 via cif-deposit CGI script. |
1568097.cif |
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Users of the data should acknowledge the original authors of the
structural data.