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Information card for entry 2022664
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| Coordinates | 2022664.cif |
|---|---|
| Structure factors | 2022664.hkl |
| Original IUCr paper | HTML |
| Common name | 2-Amino-8-thia-1,5-diazaspiro[4.5]dec-1-en-5-ium tosylate |
|---|---|
| Chemical name | 2-Amino-8-thia-1,5-diazaspiro[4.5]dec-1-en-5-ium 4-methylbenzenesulfonate |
| Formula | C14 H21 N3 O3 S2 |
| Calculated formula | C14 H21 N3 O3 S2 |
| SMILES | S(=O)(=O)([O-])c1ccc(cc1)C.S1CC[N+]2(N=C(N)CC2)CC1 |
| 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 | 6.2286 ± 0.0004 Å |
| b | 8.5209 ± 0.0004 Å |
| c | 16.2157 ± 0.0007 Å |
| α | 84.881 ± 0.002° |
| β | 79.671 ± 0.002° |
| γ | 84.66 ± 0.002° |
| Cell volume | 840.68 ± 0.08 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1077 |
| Residual factor for significantly intense reflections | 0.0965 |
| Weighted residual factors for significantly intense reflections | 0.2109 |
| Weighted residual factors for all reflections included in the refinement | 0.2184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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. |
2022664.cif 2022664.hkl |
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Users of the data should acknowledge the original authors of the
structural data.