Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4028786
Preview
| Coordinates | 4028786.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H33 N3 O4 |
|---|---|
| Calculated formula | C24 H33 N3 O4 |
| SMILES | O=C(OC(C)(C)C)N=C1N(C[C@@H]2[C@H](N1C(=O)OC(C)(C)C)C=CC2)Cc1ccccc1.O=C(OC(C)(C)C)N=C1N(C[C@H]2[C@@H](N1C(=O)OC(C)(C)C)C=CC2)Cc1ccccc1 |
| Title of publication | Structure-Reactivity Relationships of Zwitterionic 1,3-Diaza-Claisen Rearrangements |
| Authors of publication | Rachel Aranha Potter; Amy M. Bowser; Yanbo Yang; José S. Madalengoitia; Joseph W. Ziller |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 11772 - 11782 |
| a | 9.784 ± 0.0003 Å |
| b | 11.1537 ± 0.0003 Å |
| c | 11.4846 ± 0.0003 Å |
| α | 90.8517 ± 0.0003° |
| β | 98.4236 ± 0.0003° |
| γ | 112.35 ± 0.0003° |
| Cell volume | 1143.22 ± 0.06 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0378 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.0928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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. |
4028786.cif |
| 178466 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/87. |
4028786.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 {}' |
4028786.cif |
| 95568 | 2014-01-28 | cif/ Adding structures of 4028786 via cif-deposit CGI script. |
4028786.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.