Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7219502
Preview
| Coordinates | 7219502.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C5 H12 Cl N O |
|---|---|
| Calculated formula | C5 H12 Cl N O |
| SMILES | [Cl-].OC1CC[NH2+]CC1 |
| Title of publication | Two polymorphs of 4-hydroxypiperidine with different NH configurations |
| Authors of publication | Döring, Cindy; Näther, Christian; Jess, Inke; Ibrom, Kerstin; Jones, Peter G. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 28 |
| Pages of publication | 5206 |
| a | 5.38 ± 0.0002 Å |
| b | 20.4924 ± 0.0011 Å |
| c | 6.4026 ± 0.0003 Å |
| α | 90° |
| β | 101.745 ± 0.005° |
| γ | 90° |
| Cell volume | 691.1 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0387 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.064 |
| Weighted residual factors for all reflections included in the refinement | 0.0687 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219502.cif |
| 180526 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/95. |
7219502.cif |
| 143452 | 2015-07-11 | cif/ Updating files of 7219500, 7219501, 7219502, 7219503, 7219504 Original log message: Adding full bibliography for 7219500--7219504.cif. |
7219502.cif |
| 131218 | 2015-02-06 | cif/ Adding structures of 7219500, 7219501, 7219502, 7219503, 7219504 via cif-deposit CGI script. |
7219502.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.