Information card for entry 4505330
| Common name |
Piperidine Hydrate |
| Chemical name |
4-(2,6-difluoro-4-{(5R)-5-[(3-isoxazolyl]-2-oxo-1,3- oxazolan-3-yl}phenyl)-1,2,3,6-tetrahydropyridinium chloride monohydrate |
| Formula |
C18 H21 Cl F2 N3 O5 |
| Calculated formula |
C18 H21 Cl F2 N3 O5 |
| SMILES |
Fc1c(C2=CC[NH2+]CC2)c(F)cc(N2C(=O)O[C@H](C2)COc2nocc2)c1.O.[Cl-] |
| Title of publication |
Increased Chemical Purity Using a Hydrate |
| Authors of publication |
Black, Simon N.; Cuthbert, Murray W.; Roberts, Ron J.; Stensland, Birgitta |
| Journal of publication |
Crystal Growth & Design |
| Year of publication |
2004 |
| Journal volume |
4 |
| Journal issue |
3 |
| Pages of publication |
539 |
| a |
21.675 ± 0.001 Å |
| b |
5.897 ± 0.001 Å |
| c |
16.129 ± 0.001 Å |
| α |
90 ± 0.01° |
| β |
115.1 ± 0.01° |
| γ |
90 ± 0.01° |
| Cell volume |
1866.9 ± 0.4 Å3 |
| Cell temperature |
200 K |
| Number of distinct elements |
6 |
| Space group number |
5 |
| Hermann-Mauguin space group symbol |
C 1 2 1 |
| Hall space group symbol |
C 2y |
| Residual factor for all reflections |
0.061 |
| Residual factor for significantly intense reflections |
0.041 |
| Weighted residual factors for all reflections |
0.069 |
| Weighted residual factors for significantly intense reflections |
0.059 |
| Goodness-of-fit parameter for all reflections |
1.714 |
| Goodness-of-fit parameter for significantly intense reflections |
1.435 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.435 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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