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Information card for entry 1550692
Preview
| Coordinates | 1550692.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H15 N O5 S |
|---|---|
| Calculated formula | C15 H15 N O5 S |
| SMILES | S=C(N(C)C)Oc1cc2oc(=O)c(cc2cc1)C(=O)OCC |
| 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 | 6.2237 ± 0.0015 Å |
| b | 10.551 ± 0.003 Å |
| c | 12.693 ± 0.003 Å |
| α | 98.868 ± 0.004° |
| β | 99.615 ± 0.004° |
| γ | 106.235 ± 0.004° |
| Cell volume | 771.1 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 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 | 0.0723 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1304 |
| Weighted residual factors for all reflections included in the refinement | 0.1423 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1550692.cif |
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Users of the data should acknowledge the original authors of the
structural data.