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Information card for entry 4034629
Preview
| Coordinates | 4034629.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H14 N2 O2 S |
|---|---|
| Calculated formula | C14 H14 N2 O2 S |
| SMILES | S(=O)(=O)(/N=C(\N)c1ccccc1)c1ccc(cc1)C |
| Title of publication | Terminal Alkyne-Assisted One-Pot Synthesis of Arylamidines: Carbon Source of the Amidine Group from Oxime Chlorides. |
| Authors of publication | Yi, Fengping; Sun, Qihui; Sun, Jing; Fu, Chao; Yi, Weiyin |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 11 |
| Pages of publication | 6780 - 6787 |
| a | 5.566 ± 0.0002 Å |
| b | 13.8503 ± 0.0005 Å |
| c | 16.9333 ± 0.0006 Å |
| α | 90° |
| β | 91.13 ± 0.001° |
| γ | 90° |
| Cell volume | 1305.15 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0343 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0822 |
| Weighted residual factors for all reflections included in the refinement | 0.0843 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4034629.cif |
| 223106 | 2019-11-04 | cif/ Adding structures of 4034629 via cif-deposit CGI script. |
4034629.cif |
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Users of the data should acknowledge the original authors of the
structural data.