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Information card for entry 7158018
Preview
| Coordinates | 7158018.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H10 N2 S |
|---|---|
| Calculated formula | C10 H10 N2 S |
| SMILES | S1C(=NCC1=C)Nc1ccccc1 |
| Title of publication | Ag(I)-Catalyzed rapid access to 2-amino-4-methylenethiazolines with potential applications in bioconjugation chemistry. |
| Authors of publication | Xiang, Lingling; Wu, Haiting; Liang, Yunshi; Deng, Huiying; He, Yiting; Xu, Qin; Zhang, Jing |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2021 |
| Journal volume | 19 |
| Journal issue | 18 |
| Pages of publication | 4060 - 4066 |
| a | 8.4613 ± 0.0005 Å |
| b | 11.5857 ± 0.0007 Å |
| c | 20.5398 ± 0.0013 Å |
| α | 105.707 ± 0.004° |
| β | 100.475 ± 0.004° |
| γ | 90.015 ± 0.004° |
| Cell volume | 1903.4 ± 0.2 Å3 |
| Cell temperature | 190 K |
| Ambient diffraction temperature | 190 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1374 |
| Residual factor for significantly intense reflections | 0.0625 |
| Weighted residual factors for significantly intense reflections | 0.1331 |
| Weighted residual factors for all reflections included in the refinement | 0.1614 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7158018.cif |
| 266174 | 2021-06-05 | cif/ Updating files of 7158017, 7158018 Original log message: Adding full bibliography for 7158017--7158018.cif. |
7158018.cif |
| 264027 | 2021-04-10 | cif/ Adding structures of 7158017, 7158018 via cif-deposit CGI script. |
7158018.cif |
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Users of the data should acknowledge the original authors of the
structural data.