Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242188
Preview
| Coordinates | 2242188.cif |
|---|---|
| Structure factors | 2242188.hkl |
| Original IUCr paper | HTML |
| Common name | 5-Fluoroisatin-3-oxime |
|---|---|
| Chemical name | (3<i>Z</i>)-5-Fluoro-3-(hydroxyimino)indolin-2-one |
| Formula | C8 H5 F N2 O2 |
| Calculated formula | C8 H5 F N2 O2 |
| SMILES | C1(=O)C(=N\O)\c2cc(ccc2N1)F |
| Title of publication | Crystal structure, Hirshfeld analysis and molecular docking with the vascular endothelial growth factor receptor-2 of (3<i>Z</i>)-5-fluoro-3-(hydroxyimino)indolin-2-one |
| Authors of publication | Martins, Bianca Barreto; Bresolin, Leandro; de Farias, Renan Lira; de Oliveira, Adriano Bof; Gervini, Vanessa Carratu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 7 |
| Pages of publication | 987 - 992 |
| a | 7.3036 ± 0.001 Å |
| b | 7.2045 ± 0.001 Å |
| c | 14.009 ± 0.002 Å |
| α | 90° |
| β | 94.736 ± 0.004° |
| γ | 90° |
| Cell volume | 734.62 ± 0.18 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0567 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0963 |
| Weighted residual factors for all reflections included in the refinement | 0.1082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199158 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2242188 via cif-deposit CGI script. |
2242188.cif 2242188.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.