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Information card for entry 7118055
Preview
| Coordinates | 7118055.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | HYC-767-1 |
|---|---|
| Formula | C17 H16 I2 N2 O3 S |
| Calculated formula | C17 H16 I2 N2 O3 S |
| SMILES | IC(I)C1(N=C(N(S(=O)(=O)c2ccc(cc2)C)C1)c1ccccc1)O |
| Title of publication | O-Transfer-facilitated cyclizations of propargylamides with TMSN3: selective synthesis of tetrazoles and dihydroimidazoles. |
| Authors of publication | Hu, Yancheng; Yi, Ruxia; Yu, Xinzhang; Xin, Xiaoyi; Wang, Chunxiang; Wan, Boshun |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 84 |
| Pages of publication | 15398 - 15401 |
| a | 7.2509 ± 0.0008 Å |
| b | 11.487 ± 0.0014 Å |
| c | 12.2569 ± 0.0015 Å |
| α | 97.897 ± 0.002° |
| β | 91.846 ± 0.002° |
| γ | 103.895 ± 0.002° |
| Cell volume | 979.4 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0645 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.1514 |
| Weighted residual factors for all reflections included in the refinement | 0.1613 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118055.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7118055.cif |
| 170156 | 2015-11-07 | cif/ Adding structures of 7118054, 7118055 via cif-deposit CGI script. |
7118055.cif |
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Users of the data should acknowledge the original authors of the
structural data.