Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1555032
Preview
| Coordinates | 1555032.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H20 N2 O4 S |
|---|---|
| Calculated formula | C27 H20 N2 O4 S |
| SMILES | n1(S(=O)(=O)c2ccc(cc2)C)c(cc2c1ccc(N(=O)=O)c2)c1c(cccc1)c1ccccc1 |
| Title of publication | Silver-catalyzed nitration/annulation of 2-alkynylanilines for a tunable synthesis of nitrated indoles and indazole-2-oxides |
| Authors of publication | Zhang, Tian-Shu; Wang, Rong; Cai, Pei-Jun; Hao, Wen-Juan; Tu, Shu-Jiang; Jiang, Bo |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 16 |
| Pages of publication | 2968 |
| a | 9.0601 ± 0.0008 Å |
| b | 9.927 ± 0.0009 Å |
| c | 13.5869 ± 0.0012 Å |
| α | 82.759 ± 0.002° |
| β | 78.19 ± 0.001° |
| γ | 83.39 ± 0.002° |
| Cell volume | 1181.56 ± 0.18 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1066 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1289 |
| Weighted residual factors for all reflections included in the refinement | 0.1465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555032.cif |
| 238282 | 2019-11-24 | cif/ Adding structures of 1555032, 1555033 via cif-deposit CGI script. |
1555032.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.