Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1514214
Preview
| Coordinates | 1514214.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H20 F3 N O7 |
|---|---|
| Calculated formula | C14 H20 F3 N O7 |
| SMILES | C(F)(F)(F)C(=O)N1O[C@@H](OCC)C[C@]1(CC(=O)O)C(=O)OC(C)(C)C |
| Title of publication | Asymmetric Synthesis of α,α-Disubstituted Amino Acids by Cycloaddition of (E)-Ketonitrones with Vinyl Ethers. |
| Authors of publication | Zhang, Xiaofei; Cividino, Pascale; Poisson, Jean-François; Shpak-Kraievskyi, Pavlo; Laurent, Mathieu Y; Martel, Arnaud; Dujardin, Gilles; Py, Sandrine |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 7 |
| Pages of publication | 1936 - 1939 |
| a | 9.2339 ± 0.0008 Å |
| b | 11.8223 ± 0.0011 Å |
| c | 17.1508 ± 0.0015 Å |
| α | 90° |
| β | 98.572 ± 0.002° |
| γ | 90° |
| Cell volume | 1851.4 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1921 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.1313 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.934 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1514214.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514214.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1514214.cif |
| 110601 | 2014-04-19 | cif/ Updating files of 1514214 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-8800/cifs/1514214.cif. |
1514214.cif |
| 108715 | 2014-04-02 | cif/ Adding structures of 1514211, 1514212, 1514213, 1514214 via cif-deposit CGI script. |
1514214.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.