Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1547108
Preview
| Coordinates | 1547108.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H22 N4 O5 S2 |
|---|---|
| Calculated formula | C23 H22 N4 O5 S2 |
| SMILES | S(=O)(=O)(n1nnc(c1NS(=O)(=O)c1ccc(cc1)C)c1ccc(OC)cc1)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 | 8.6611 ± 0.0005 Å |
| b | 11.0315 ± 0.0006 Å |
| c | 24.1732 ± 0.0012 Å |
| α | 90° |
| β | 98.964 ± 0.005° |
| γ | 90° |
| Cell volume | 2281.4 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 5 |
| 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 | 0.0754 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1192 |
| Weighted residual factors for all reflections included in the refinement | 0.1375 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| 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. |
1547108.cif |
| 200627 | 2017-09-12 | cif/ Adding structures of 1547108, 1547109 via cif-deposit CGI script. |
1547108.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.