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Information card for entry 7222456
Preview
| Coordinates | 7222456.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H8 N2 O S2 |
|---|---|
| Calculated formula | C8 H8 N2 O S2 |
| SMILES | s1c(C(=O)C)c(N)c(c1SC)C#N |
| Title of publication | Highly mild approach towards synthesis of tetrasubstituted thiophenes by an organic salt afforded by cyclic thioureas and ketene dithioacetals |
| Authors of publication | Alizadeh, Abdolali; Vahabi, Amir Hossein; Bazgir, Ayoob; Khavasi, Hamid Reza; Zhu, Zhe; Ng, Seik Weng |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 103 |
| Pages of publication | 85028 |
| a | 15.851 ± 0.0016 Å |
| b | 10.6692 ± 0.0005 Å |
| c | 13.4352 ± 0.0012 Å |
| α | 90° |
| β | 124.182 ± 0.009° |
| γ | 90° |
| Cell volume | 1879.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0421 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.0887 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7222456.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. |
7222456.cif |
| 160994 | 2015-10-08 | cif/ Adding structures of 7222455, 7222456, 7222457 via cif-deposit CGI script. |
7222456.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.