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Information card for entry 1547109
Preview
| Coordinates | 1547109.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H18 N4 O2 S |
|---|---|
| Calculated formula | C17 H18 N4 O2 S |
| SMILES | S(=O)(=O)(N(c1nn(nc1c1ccccc1)C)C)c1ccc(cc1)C |
| Title of publication | Copper-Catalyzed Tandem Reaction of Terminal Alkynes and Sulfonyl Azides for the Assembly of Substituted Aminotriazoles. |
| Authors of publication | Zheng, Xuchun; Wan, Yanjun; Ling, Fei; Ma, Cheng |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 14 |
| Pages of publication | 3859 - 3862 |
| a | 9.7392 ± 0.0008 Å |
| b | 10.1552 ± 0.0008 Å |
| c | 10.2805 ± 0.0008 Å |
| α | 100.715 ± 0.007° |
| β | 102.225 ± 0.007° |
| γ | 114.844 ± 0.008° |
| Cell volume | 857.35 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 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 | 0.0883 |
| Residual factor for significantly intense reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.1417 |
| Weighted residual factors for all reflections included in the refinement | 0.169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547109.cif |
| 200627 | 2017-09-12 | cif/ Adding structures of 1547108, 1547109 via cif-deposit CGI script. |
1547109.cif |
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Users of the data should acknowledge the original authors of the
structural data.