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Information card for entry 7239144
Preview
| Coordinates | 7239144.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H36 I2 N6 O4 |
|---|---|
| Calculated formula | C44 H36 I2 N6 O4 |
| Title of publication | Synthesis of 2-vinyl-2H-benzotriazoles via NIS-promoted regio/stereoselective addition of 1H-benzotriazole to alkynes |
| Authors of publication | Zhang, Zhenhua; Chang, Lina; Wang, Shaozhong; Wang, Huaqin; Yao, Zhu-Jun |
| Journal of publication | RSC Advances |
| Year of publication | 2013 |
| Journal volume | 3 |
| Journal issue | 40 |
| Pages of publication | 18446 |
| a | 10.665 ± 0.002 Å |
| b | 11.535 ± 0.002 Å |
| c | 18.711 ± 0.004 Å |
| α | 89.19 ± 0.03° |
| β | 82.8 ± 0.03° |
| γ | 64.4 ± 0.03° |
| Cell volume | 2057.4 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0946 |
| Residual factor for significantly intense reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.1529 |
| Weighted residual factors for all reflections included in the refinement | 0.1735 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7239144.cif |
| 244572 | 2019-11-28 | cif/ Adding structures of 7239142, 7239143, 7239144, 7239145 via cif-deposit CGI script. |
7239144.cif |
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Users of the data should acknowledge the original authors of the
structural data.