Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7126898
Preview
| Coordinates | 7126898.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Gefitinib |
|---|---|
| Formula | C22 H24 Cl F N4 O3 |
| Calculated formula | C22 H24 Cl F N4 O3 |
| SMILES | Clc1cc(Nc2ncnc3c2cc(OCCCN2CCOCC2)c(OC)c3)ccc1F |
| Title of publication | A general method for cultivating single crystals from melt microdroplets. |
| Authors of publication | Ou, Xiao; Li, Xizhen; Rong, Haowei; Yu, Lian; Lu, Ming |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 69 |
| Pages of publication | 9950 - 9953 |
| a | 8.811 ± 0.0001 Å |
| b | 9.661 ± 0.0002 Å |
| c | 12.4893 ± 0.0002 Å |
| α | 93.66 ± 0.001° |
| β | 97.586 ± 0.001° |
| γ | 101.871 ± 0.001° |
| Cell volume | 1026.74 ± 0.03 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0362 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0908 |
| Weighted residual factors for all reflections included in the refinement | 0.0925 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255964 (current) | 2020-09-06 | cif/ Updating files of 7126896, 7126897, 7126898, 7126899, 7126900, 7126901, 7126902, 7126903, 7126904, 7126905, 7126906, 7126907, 7126908, 7126909, 7126910, 7126911, 7126912, 7126913, 7126914, 7126915 Original log message: Adding full bibliography for 7126896--7126915.cif. |
7126898.cif |
| 254291 | 2020-07-15 | cif/ Adding structures of 7126896, 7126897, 7126898, 7126899, 7126900, 7126901, 7126902, 7126903, 7126904, 7126905, 7126906, 7126907, 7126908, 7126909, 7126910, 7126911, 7126912, 7126913, 7126914, 7126915 via cif-deposit CGI script. |
7126898.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.