Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1550698
Preview
| Coordinates | 1550698.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H14 N2 O4 S |
|---|---|
| Calculated formula | C19 H14 N2 O4 S |
| SMILES | S=C(Oc1ccc2c(oc(=O)c(c2)c2oc3ccccc3n2)c1)N(C)C |
| Title of publication | Evaluation of HOCl-generating anticancer agents by an ultrasensitive dual-mode fluorescent probe |
| Authors of publication | Shi, Donglei; Chen, Shuqiang; Dong, Biao; Zhang, Yanhui; Sheng, Chunquan; James, Tony D.; Guo, Yuan |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 8.087 ± 0.002 Å |
| b | 9.953 ± 0.003 Å |
| c | 12.356 ± 0.005 Å |
| α | 111.892 ± 0.006° |
| β | 94.737 ± 0.006° |
| γ | 110.387 ± 0.004° |
| Cell volume | 838.8 ± 0.5 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0797 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1173 |
| Weighted residual factors for all reflections included in the refinement | 0.1359 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213943 (current) | 2019-03-05 | cif/ Adding structures of 1550692, 1550693, 1550694, 1550695, 1550696, 1550697, 1550698, 1550699, 1550700 via cif-deposit CGI script. |
1550698.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.