Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022665
Preview
Coordinates | 2022665.cif |
---|---|
Structure factors | 2022665.hkl |
Original IUCr paper | HTML |
Common name | 2-Amino-8-phenyl-1,5,8-triazaspiro[4.5]dec-1-en-5-ium tosylate |
---|---|
Chemical name | 2-Amino-8-phenyl-1,5,8-triazaspiro[4.5]dec-1-en-5-ium 4-methylbenzenesulfonate |
Formula | C20 H26 N4 O3 S |
Calculated formula | C20 H26 N4 O3 S |
SMILES | S(=O)(=O)([O-])c1ccc(cc1)C.[N+]12(N=C(N)CC1)CCN(CC2)c1ccccc1 |
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 | 8.4423 ± 0.0003 Å |
b | 12.0126 ± 0.0004 Å |
c | 20.3063 ± 0.0006 Å |
α | 100.315 ± 0.001° |
β | 96.533 ± 0.001° |
γ | 95.678 ± 0.002° |
Cell volume | 1997.85 ± 0.11 Å3 |
Cell temperature | 100 ± 0.2 K |
Ambient diffraction temperature | 100 ± 0.2 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 | 0.0921 |
Residual factor for significantly intense reflections | 0.0525 |
Weighted residual factors for significantly intense reflections | 0.1095 |
Weighted residual factors for all reflections included in the refinement | 0.1281 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2022665.html
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.