Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022661
Preview
| Coordinates | 2022661.cif |
|---|---|
| Structure factors | 2022661.hkl |
| Original IUCr paper | HTML |
| Common name | 2-Amino-1,5-diazaspiro[4.5]dec-1-en-5-ium tosylate |
|---|---|
| Chemical name | 2-Amino-1,5-diazaspiro[4.5]dec-1-en-5-ium 4-methylbenzenesulfonate |
| Formula | C15 H23 N3 O3 S |
| Calculated formula | C15 H23 N3 O3 S |
| SMILES | S(=O)(=O)([O-])c1ccc(cc1)C.[N+]12(N=C(N)CC1)CCCCC2 |
| 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 | 6.1202 ± 0.0003 Å |
| b | 25.213 ± 0.001 Å |
| c | 10.5669 ± 0.0004 Å |
| α | 90° |
| β | 106.403 ± 0.002° |
| γ | 90° |
| Cell volume | 1564.2 ± 0.12 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 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 | 0.0799 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1149 |
| Weighted residual factors for all reflections included in the refinement | 0.1288 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
2022661.cif 2022661.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.