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Information card for entry 4031994
Preview
| Coordinates | 4031994.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | XFL-13-32 |
|---|---|
| Formula | C16 H27 F2 N O7 S |
| Calculated formula | C16 H27 F2 N O7 S |
| SMILES | S(=O)(=O)([O-])C[C@@]12C(C)([C@@H](CC1)CC2=O)C.FC(F)[C@](O)(C)[C@H]([NH3+])C(=O)OC |
| Title of publication | A Scalable Synthesis of the Difluoromethyl-allo-threonyl Hydroxamate-Based LpxC Inhibitor LPC-058. |
| Authors of publication | Liang, Xiaofei; Gopalaswamy, Ramesh; Navas, 3rd, Frank; Toone, Eric J.; Zhou, Pei |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 10 |
| Pages of publication | 4393 - 4398 |
| a | 6.3347 ± 0.0002 Å |
| b | 12.7819 ± 0.0004 Å |
| c | 22.8824 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1852.78 ± 0.1 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0379 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0676 |
| Weighted residual factors for all reflections included in the refinement | 0.0708 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031994.cif |
| 183543 | 2016-06-16 | cif/ Adding structures of 4031994 via cif-deposit CGI script. |
4031994.cif |
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Users of the data should acknowledge the original authors of the
structural data.