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Information card for entry 2022666
Preview
| Coordinates | 2022666.cif |
|---|---|
| Structure factors | 2022666.hkl |
| Original IUCr paper | HTML |
| Common name | 3-(1<i>H</i>-Benzimidazol-1-yl)-<i>N</i>'-(tosyloxy)propanimidamide |
|---|---|
| Chemical name | 3-(1<i>H</i>-1,3-benzimidazol-1-yl)-<i>N</i>'-{[(4-methylbenzene)sulfonyl]oxy}propanimidamide |
| Formula | C17 H18 N4 O3 S |
| Calculated formula | C17 H18 N4 O3 S |
| SMILES | S(=O)(=O)(O/N=C(N)/CCn1cnc2c1cccc2)c1ccc(cc1)C |
| Title of publication | Crystal structure and antidiabetic activity of 2-aminospiropyrazolinium tosylates and the product of <i>O</i>-tosylation of β-(benzimidazol-1-yl)propioamidoxime |
| Authors of publication | Kayukova, Lyudmila A.; Vologzhanina, Anna V.; Yergaliyeva, Elmira M.; Baitursynova, Gulnur P.; Shulgau, Zarina T.; Sergazy, Shynggys |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 10 |
| a | 11.0524 ± 0.0012 Å |
| b | 19.127 ± 0.002 Å |
| c | 8.8414 ± 0.001 Å |
| α | 90° |
| β | 107.131 ± 0.004° |
| γ | 90° |
| Cell volume | 1786.1 ± 0.3 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.073 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1024 |
| Weighted residual factors for all reflections included in the refinement | 0.1099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277787 (current) | 2022-09-13 | cif/ hkl/ Adding structures of 2022661, 2022662, 2022663, 2022664, 2022665, 2022666 via cif-deposit CGI script. |
2022666.cif 2022666.hkl |
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Users of the data should acknowledge the original authors of the
structural data.