Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4020811
Preview
| Coordinates | 4020811.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H23 N O5 |
|---|---|
| Calculated formula | C13 H23 N O5 |
| SMILES | [C@@H]1([C@@H]([C@H](C(=O)O1)NC(=O)OC(C)(C)C)C)C(C)(C)O.[C@H]1([C@H]([C@@H](C(=O)O1)NC(=O)OC(C)(C)C)C)C(C)(C)O |
| Title of publication | Synthesis of γ,δ-Unsaturated and γ,ε-Unsaturated α-Amino Acids from Fragmentation of γ- and δ-Lactones |
| Authors of publication | James E. Tarver, Jr.; Madeleine M. Joullié |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2004 |
| Journal volume | 69 |
| Pages of publication | 815 - 820 |
| a | 6.3899 ± 0.0016 Å |
| b | 9.466 ± 0.002 Å |
| c | 13.63 ± 0.004 Å |
| α | 100.278 ± 0.003° |
| β | 102.391 ± 0.004° |
| γ | 99.08 ± 0.004° |
| Cell volume | 775.6 ± 0.3 Å3 |
| Cell temperature | 143 ± 1 K |
| Ambient diffraction temperature | 143 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4020811.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
4020811.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4020811.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4020811.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4020811.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
4020811.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4020811.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
4020811.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
4020811.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.