Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4029728
Preview
| Coordinates | 4029728.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H16 N2 O6 |
|---|---|
| Calculated formula | C13 H16 N2 O6 |
| SMILES | O=C(OC)[C@@]1([C@H](c2cocc2)CN(=O)=O)C(=O)N(CC1)C.O=C(OC)[C@]1([C@@H](c2cocc2)CN(=O)=O)C(=O)N(CC1)C |
| Title of publication | Stereoselective, nitro-Mannich/lactamisation cascades for the direct synthesis of heavily decorated 5-nitropiperidin-2-ones and related heterocycles. |
| Authors of publication | Jakubec, Pavol; Cockfield, Dane M.; Helliwell, Madeleine; Raftery, James; Dixon, Darren J. |
| Journal of publication | Beilstein journal of organic chemistry |
| Year of publication | 2012 |
| Journal volume | 8 |
| Pages of publication | 567 - 578 |
| a | 6.6527 ± 0.0001 Å |
| b | 14.3997 ± 0.0002 Å |
| c | 14.2861 ± 0.0002 Å |
| α | 90° |
| β | 91.7612 ± 0.0006° |
| γ | 90° |
| Cell volume | 1367.92 ± 0.03 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0502 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for all reflections | 0.0865 |
| Weighted residual factors for significantly intense reflections | 0.0814 |
| Weighted residual factors for all reflections included in the refinement | 0.0865 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9401 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4029728.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4029728.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 {}' |
4029728.cif |
| 120255 | 2014-07-14 | cif/ Adding structures of 4029725, 4029726, 4029727, 4029728, 4029729 via cif-deposit CGI script. |
4029728.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.