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Information card for entry 1570242
Preview
| Coordinates | 1570242.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H14 O3 |
|---|---|
| Calculated formula | C22 H14 O3 |
| SMILES | O=C1[C@]2(O[C@]2(C(=O)c2ccccc12)c1ccccc1)c1ccccc1 |
| Title of publication | Photoswitchable and long-lived seven-membered cyclic singlet diradicals for the bioorthogonal photoclick reaction. |
| Authors of publication | Hu, Fuqiang; Zhang, Cefei; Liu, Zhihao; Xie, Xinyu; Zhao, Xiaohu; Luo, Yanju; Fu, Jielin; Li, Baolin; Hu, Changwei; Su, Zhishan; Yu, Zhipeng |
| Journal of publication | Chemical science |
| Year of publication | 2023 |
| Journal volume | 14 |
| Journal issue | 45 |
| Pages of publication | 13254 - 13264 |
| a | 13.4416 ± 0.0017 Å |
| b | 16.332 ± 0.002 Å |
| c | 15.0321 ± 0.0019 Å |
| α | 90° |
| β | 99.607 ± 0.004° |
| γ | 90° |
| Cell volume | 3253.7 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0525 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299904 (current) | 2025-06-02 | cif/1: Fixing Z values and formulae |
1570242.cif |
| 288083 | 2023-12-06 | cif/ Updating files of 1570241, 1570242 Original log message: Adding full bibliography for 1570241--1570242.cif. |
1570242.cif |
| 287261 | 2023-11-05 | cif/ Adding structures of 1570241, 1570242 via cif-deposit CGI script. |
1570242.cif |
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Users of the data should acknowledge the original authors of the
structural data.