Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7116163
Preview
| Coordinates | 7116163.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H22 N2 O4 S2 |
|---|---|
| Calculated formula | C23 H22 N2 O4 S2 |
| SMILES | S(=O)(=O)(N(/C=C/C=N/S(=O)(=O)c1ccc(cc1)C)c1ccccc1)c1ccc(cc1)C |
| Title of publication | Intramolecular annulation of aromatic rings with N-sulfonyl 1,2,3-triazoles: divergent synthesis of 3-methylene-2,3-dihydrobenzofurans and 3-methylene-2,3-dihydroindoles |
| Authors of publication | Xiang-Ying Tang; Yong-Sheng Zhang; Lv He; Yin Wei; Min Shi |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 133 |
| a | 10.559 ± 0.003 Å |
| b | 10.991 ± 0.003 Å |
| c | 11.719 ± 0.003 Å |
| α | 63.538 ± 0.006° |
| β | 78.349 ± 0.006° |
| γ | 71.093 ± 0.006° |
| Cell volume | 1149.2 ± 0.5 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 | 0.1052 |
| Residual factor for significantly intense reflections | 0.0844 |
| Weighted residual factors for significantly intense reflections | 0.2928 |
| Weighted residual factors for all reflections included in the refinement | 0.307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.173 |
| 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. |
7116163.cif |
| 180275 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/61. |
7116163.cif |
| 129214 | 2014-12-30 | cif/ Adding structures of 7116160, 7116161, 7116162, 7116163, 7116164 via cif-deposit CGI script. |
7116163.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.