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Information card for entry 4505329
Preview
| Coordinates | 4505329.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Piperidine anhydrate |
|---|---|
| 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 |
| Formula | C18 H18 Cl F2 N3 O4 |
| Calculated formula | C18 H18 Cl F2 N3 O4 |
| SMILES | Fc1c(C2=CC[NH2+]CC2)c(F)cc(N2C(=O)O[C@H](C2)COc2nocc2)c1.[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 | 12.77 ± 0.001 Å |
| b | 9.931 ± 0.001 Å |
| c | 15.56 ± 0.001 Å |
| α | 90 ± 0.01° |
| β | 107.95 ± 0.01° |
| γ | 90 ± 0.01° |
| Cell volume | 1877.3 ± 0.3 Å3 |
| Cell temperature | 298 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.07 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for all reflections | 0.106 |
| Weighted residual factors for significantly intense reflections | 0.046 |
| Goodness-of-fit parameter for all reflections | 1.817 |
| Goodness-of-fit parameter for significantly intense reflections | 1.069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505329.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4505329.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505329.cif |
| 51389 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505329 via cif-deposit CGI script. |
4505329.cif |
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Users of the data should acknowledge the original authors of the
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