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Information card for entry 1566098
Preview
| Coordinates | 1566098.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H37 B N8 O2.29 Zn |
|---|---|
| Calculated formula | C40 H37.536 B N8 O2.268 Zn |
| Title of publication | Salicylate Metal-Binding Isosteres as Fragments for Metalloenzyme Inhibition |
| Authors of publication | Jackl, Moritz K.; Seo, Hyeonglim; Karges, Johannes; Kalaj, Mark; Cohen, Seth M. |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 12.7201 ± 0.0005 Å |
| b | 22.4184 ± 0.0009 Å |
| c | 13.4325 ± 0.0005 Å |
| α | 90° |
| β | 110.416 ± 0.001° |
| γ | 90° |
| Cell volume | 3589.9 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0611 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.1011 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272194 (current) | 2022-01-22 | cif/ Adding structures of 1566091, 1566092, 1566093, 1566094, 1566095, 1566096, 1566097, 1566098, 1566099, 1566100, 1566101, 1566102 via cif-deposit CGI script. |
1566098.cif |
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Users of the data should acknowledge the original authors of the
structural data.