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Information card for entry 1548835
Preview
| Coordinates | 1548835.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H23 N O4 |
|---|---|
| Calculated formula | C23 H23 N O4 |
| SMILES | O1c2ccc3oc(c(c3c2CN(C1)CC1CC1)C(=O)OCC)c1ccccc1 |
| Title of publication | Identification of Novel Coumestan Derivatives as Polyketide Synthase 13 Inhibitors against Mycobacterium tuberculosis. |
| Authors of publication | Zhang, Wei; Lun, Shichun; Wang, Shu-Huan; Jiang, Xing-Wu; Yang, Fan; Tang, Jie; Manson, Abigail L.; Earl, Ashlee M.; Gunosewoyo, Hendra; Bishai, William R.; Yu, Li-Fang |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2018 |
| a | 12.8609 ± 0.0017 Å |
| b | 16.719 ± 0.002 Å |
| c | 8.987 ± 0.0012 Å |
| α | 90° |
| β | 99.434 ± 0.003° |
| γ | 90° |
| Cell volume | 1906.3 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0802 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1273 |
| Weighted residual factors for all reflections included in the refinement | 0.1439 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548835.cif |
| 205920 | 2018-01-31 | cif/ Adding structures of 1548835 via cif-deposit CGI script. |
1548835.cif |
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Users of the data should acknowledge the original authors of the
structural data.