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Information card for entry 1556540
Preview
| Coordinates | 1556540.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H11 N2 O6 Re |
|---|---|
| Calculated formula | C13 H11 N2 O6 Re |
| SMILES | C(#[O])[Re]1(C#[O])(C#[O])([n]2ccn(C)c2)[O]=C2C=COC(=C2O1)C |
| Title of publication | Expanding medicinal chemistry into 3D space: metallofragments as 3D scaffolds for fragment-based drug discovery |
| Authors of publication | Morrison, Christine N.; Prosser, Kathleen E.; Stokes, Ryjul W.; Cordes, Anna; Metzler-Nolte, Nils; Cohen, Seth M. |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 5 |
| Pages of publication | 1216 - 1225 |
| a | 9.108 ± 0.0005 Å |
| b | 9.5099 ± 0.0005 Å |
| c | 9.7673 ± 0.0005 Å |
| α | 70.669 ± 0.002° |
| β | 80.012 ± 0.002° |
| γ | 61.781 ± 0.002° |
| Cell volume | 703.28 ± 0.07 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0233 |
| Residual factor for significantly intense reflections | 0.02 |
| Weighted residual factors for significantly intense reflections | 0.0378 |
| Weighted residual factors for all reflections included in the refinement | 0.0387 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257305 (current) | 2020-10-06 | cif/ Updating files of 1556536, 1556537, 1556538, 1556539, 1556540 Original log message: Adding full bibliography for 1556536--1556540.cif. |
1556540.cif |
| 248877 | 2020-03-05 | cif/ Updating files of 1556536, 1556537, 1556538, 1556539, 1556540 Original log message: Adding full bibliography for 1556536--1556540.cif. |
1556540.cif |
| 245035 | 2019-12-13 | cif/ Adding structures of 1556536, 1556537, 1556538, 1556539, 1556540 via cif-deposit CGI script. |
1556540.cif |
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Users of the data should acknowledge the original authors of the
structural data.