Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238919
Preview
| Coordinates | 2238919.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | (<i>S</i>)-(+)-<i>cis</i>-4'-Benzyloxypraziquantel |
|---|---|
| Chemical name | (<i>S</i>)-(+)-2-[<i>cis</i>-4-(Benzyloxy)cyclohexanecarbonyl]-1,2,3,6,7,11b-hexahydro-4<i>H</i>-pyrazino[2,1-<i>a</i>]isoquinolin-4-one |
| Formula | C26 H30 N2 O3 |
| Calculated formula | C26 H30 N2 O3 |
| SMILES | O=C(N1CC(=O)N2[C@H](C1)c1ccccc1CC2)[C@@H]1CC[C@@H](CC1)OCc1ccccc1 |
| Title of publication | (<i>S</i>)-(+)-<i>cis</i>-4'-Benzyloxypraziquantel |
| Authors of publication | Cedillo-Cruz, Alberto; Aguilar, María Isabel; Jung-Cook, Helgi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1835 - o1836 |
| a | 15.007 ± 0.002 Å |
| b | 10.3322 ± 0.0008 Å |
| c | 16.019 ± 0.002 Å |
| α | 90° |
| β | 117.399 ± 0.013° |
| γ | 90° |
| Cell volume | 2205.2 ± 0.5 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0913 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.1373 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238919.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238919.cif |
| 92328 | 2014-01-12 | cif/ Adding structures of 2238919 via cif-deposit CGI script. |
2238919.cif |
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.