Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231228
Preview
| Coordinates | 2231228.cif |
|---|---|
| Structure factors | 2231228.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>tert</i>-Butyl 1-hydroxypiperidine-2-carboxylate |
|---|---|
| Formula | C10 H19 N O3 |
| Calculated formula | C10 H19 N O3 |
| SMILES | C(=O)(OC(C)(C)C)C1N(O)CCCC1 |
| Title of publication | <i>tert</i>-Butyl 1-hydroxypiperidine-2-carboxylate |
| Authors of publication | Brücher, Oliver; Bergsträsser, Uwe; Kelm, Harald; Hartung, Jens |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2061 |
| a | 10.1685 ± 0.0003 Å |
| b | 12.1271 ± 0.0002 Å |
| c | 10.2083 ± 0.0003 Å |
| α | 90° |
| β | 110.377 ± 0.003° |
| γ | 90° |
| Cell volume | 1180.06 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.058 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1406 |
| Weighted residual factors for all reflections included in the refinement | 0.1462 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
2231228.cif 2231228.hkl |
| 181234 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/12. |
2231228.cif 2231228.hkl |
| 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. |
2231228.cif 2231228.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231228.cif 2231228.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231228.cif 2231228.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231228.cif 2231228.hkl |
| 27142 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231228 via cif-deposit CGI script. |
2231228.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.