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Information card for entry 4505330
Preview
| Coordinates | 4505330.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4505330.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. |
4505330.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505330.cif |
| 51390 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505330 via cif-deposit CGI script. |
4505330.cif |
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Users of the data should acknowledge the original authors of the
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