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Information card for entry 7112732
Preview
| Coordinates | 7112732.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H15 N3 O4 |
|---|---|
| Calculated formula | C19 H15 N3 O4 |
| SMILES | C1(=O)N(C2C(=O)NC(=O)CC2)C(=O)c2c(Nc3ccccc3)cccc12 |
| Title of publication | Novel thalidomide analogues with potent NFκB and TNF expression inhibition |
| Authors of publication | Yeung, Sing Yee; Kampmann, Sven; Stubbs, Keith A.; Skelton, Brian W.; Kaskow, Belinda J.; Abraham, Lawrence J.; Stewart, Scott G. |
| Journal of publication | MedChemComm |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 11 |
| Pages of publication | 1073 |
| a | 14.0273 ± 0.0005 Å |
| b | 16.0539 ± 0.0006 Å |
| c | 16.2753 ± 0.0006 Å |
| α | 63.344 ± 0.004° |
| β | 78.108 ± 0.003° |
| γ | 79.6 ± 0.003° |
| Cell volume | 3188.9 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1206 |
| Residual factor for significantly intense reflections | 0.0751 |
| Weighted residual factors for significantly intense reflections | 0.1398 |
| Weighted residual factors for all reflections included in the refinement | 0.1589 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112732.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7112732.cif |
| 111973 | 2014-04-28 | cif/ Adding structures of 7112732, 7112733 via cif-deposit CGI script. |
7112732.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.