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Information card for entry 4514911
Preview
| Coordinates | 4514911.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H22 N2 O2 S |
|---|---|
| Calculated formula | C21 H22 N2 O2 S |
| SMILES | S(CC(=O)c1ccc(C)cc1)C1=NC(C(=O)N1c1ccccc1)C(C)C |
| Title of publication | Base Controlled Three-Component Regioselective Synthesis of 2-Imino Thiazolines and 2-Thioxoimidazolin-4-ones. |
| Authors of publication | Barve, Indrajeet J.; Chang, Wong-Jin; Lin, Yen-Tzu; Thikekar, Tushar Ulhas; Sun, Chung-Ming |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 4 |
| Pages of publication | 269 - 275 |
| a | 12.6875 ± 0.0016 Å |
| b | 11.3244 ± 0.0014 Å |
| c | 26.09 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3748.6 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0578 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections included in the refinement | 0.0904 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514911.cif |
| 220072 | 2019-10-28 | cif/ Adding structures of 4514911 via cif-deposit CGI script. |
4514911.cif |
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Users of the data should acknowledge the original authors of the
structural data.