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Information card for entry 7157568
Preview
| Coordinates | 7157568.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H21 F3 N6 O |
|---|---|
| Calculated formula | C31 H21 F3 N6 O |
| SMILES | FC(F)(F)c1ccc(/C2=N/c3c(cc(cc3)C#N)CCc3c(N=N(=N2)c2ccc(OC)cc2)ccc(c3)C#N)cc1 |
| Title of publication | Photoisomerization-enhanced 1,3-dipolar cycloaddition of carbon-bridged octocyclic azobenzene with photo-released nitrile imine for peptide stapling and imaging in live cells. |
| Authors of publication | Deng, Jiajie; Wu, Xueting; Guo, Guiling; Zhao, Xiaohu; Yu, Zhipeng |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 29 |
| Pages of publication | 5602 - 5607 |
| a | 16.8293 ± 0.0003 Å |
| b | 16.2265 ± 0.0002 Å |
| c | 20.227 ± 0.0003 Å |
| α | 90° |
| β | 109.526 ± 0.0019° |
| γ | 90° |
| Cell volume | 5205.93 ± 0.15 Å3 |
| Cell temperature | 141.3 ± 0.2 K |
| Ambient diffraction temperature | 141.3 ± 0.2 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 | 0.0706 |
| Residual factor for significantly intense reflections | 0.0632 |
| Weighted residual factors for significantly intense reflections | 0.1728 |
| Weighted residual factors for all reflections included in the refinement | 0.1825 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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 |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157568.cif |
| 255082 | 2020-08-06 | cif/ Updating files of 7157568, 7157569 Original log message: Adding full bibliography for 7157568--7157569.cif. |
7157568.cif |
| 253755 | 2020-07-04 | cif/ Adding structures of 7157568, 7157569 via cif-deposit CGI script. |
7157568.cif |
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Users of the data should acknowledge the original authors of the
structural data.