Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1551380
Preview
| Coordinates | 1551380.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H20 F N3 S |
|---|---|
| Calculated formula | C24 H20 F N3 S |
| SMILES | s1c(ccc1c1ccc(F)cc1)/C(=C1\N=C(NC(C)(C)C)c2c1cccc2)C#N |
| Title of publication | Assembly of 1H-Isoindole Derivatives by Selective Carbon-Nitrogen Triple Bond Activation: Access to Aggregation-Induced Emission Fluorophores for Lipid Droplets Imaging |
| Authors of publication | Jiang, Huanfeng; He, Dandan; Zhuang, Zeyan; Wang, Xu; Li, Jiawei; Li, Jianxiao; Wu, Wanqing; Zhao, Zujin; Tang, Ben Zhong |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 13.5246 ± 0.0001 Å |
| b | 15.58 ± 0.0001 Å |
| c | 9.8171 ± 0.0001 Å |
| α | 90° |
| β | 100.207 ± 0.001° |
| γ | 90° |
| Cell volume | 2035.86 ± 0.03 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.049 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1267 |
| Weighted residual factors for all reflections included in the refinement | 0.1316 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| 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 |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551380.cif |
| 215901 | 2019-06-13 | cif/ Adding structures of 1551378, 1551379, 1551380, 1551381 via cif-deposit CGI script. |
1551380.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.