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Information card for entry 4509850
Preview
| Coordinates | 4509850.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H11 F O4 |
|---|---|
| Calculated formula | C14 H11 F O4 |
| SMILES | Oc1cc(O)ccc1C(=O)COc1cccc(c1)F |
| Title of publication | Combinatorial Synthesis and in Vitro Evaluation of a Biaryl Hydroxyketone Library as Antivirulence Agents against MRSA. |
| Authors of publication | Yu, Guanping; Kuo, David; Shoham, Menachem; Viswanathan, Rajesh |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 2 |
| Pages of publication | 85 - 91 |
| a | 4.964 ± 0.004 Å |
| b | 23.85 ± 0.018 Å |
| c | 10.416 ± 0.008 Å |
| α | 90° |
| β | 101.338 ± 0.009° |
| γ | 90° |
| Cell volume | 1209.1 ± 1.6 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 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 | 0.0799 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1147 |
| Weighted residual factors for all reflections included in the refinement | 0.1331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4509850.cif |
| 179634 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/98. |
4509850.cif |
| 104085 | 2014-03-10 | cif/ Adding structures of 4509850 via cif-deposit CGI script. |
4509850.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.