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Information card for entry 4514909
Preview
| Coordinates | 4514909.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H14 N2 O S |
|---|---|
| Calculated formula | C16 H14 N2 O S |
| 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 | 28.396 ± 0.003 Å |
| b | 4.995 ± 0.0005 Å |
| c | 20.877 ± 0.002 Å |
| α | 90° |
| β | 106.921 ± 0.003° |
| γ | 90° |
| Cell volume | 2833 ± 0.5 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 | 0.1083 |
| Residual factor for significantly intense reflections | 0.0834 |
| Weighted residual factors for significantly intense reflections | 0.2062 |
| Weighted residual factors for all reflections included in the refinement | 0.2302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4514909.cif |
| 220070 | 2019-10-28 | cif/ Adding structures of 4514909 via cif-deposit CGI script. |
4514909.cif |
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Users of the data should acknowledge the original authors of the
structural data.