Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8105672
Preview
| Coordinates | 8105672.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H11 Cl F N3 O2 |
|---|---|
| Calculated formula | C15 H11 Cl F N3 O2 |
| SMILES | Clc1cc(Nc2ncnc3cc(OC)c(O)cc23)ccc1F |
| Title of publication | The crystal structure of 4-(3-chloro-4-fluorophenylamino)-7-methoxyquinazolin-6-ol, C15H11ClFN3O2 |
| Authors of publication | Li, Yong; Wu, Yun-Deng; Wang, Jingjing |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 3 |
| Pages of publication | 437 - 438 |
| a | 12.943 ± 0.0008 Å |
| b | 9.3196 ± 0.0005 Å |
| c | 12.5959 ± 0.0008 Å |
| α | 90° |
| β | 115.861 ± 0.008° |
| γ | 90° |
| Cell volume | 1367.21 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 6 |
| 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 | 0.0733 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.12 |
| Weighted residual factors for all reflections included in the refinement | 0.1359 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276748 (current) | 2022-07-11 | cif/ Adding structures of 8105672 via cif-deposit CGI script. |
8105672.cif |
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.