Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4105326
Preview
| Coordinates | 4105326.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H15 N O |
|---|---|
| Calculated formula | C9 H15 N O |
| SMILES | O=C1N[C@@H]2[C@@H]([C@H]1C)CCCC2 |
| Title of publication | Enantioselective Intramolecular Michael Addition of Nitronates onto Conjugated Esters: Access to Cyclic γ-Amino Acids with up to Three Stereocenters |
| Authors of publication | William J. Nodes; David R. Nutt; Ann M. Chippindale; Alexander J. A. Cobb |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 16016 - 16017 |
| a | 5.3337 ± 0.0003 Å |
| b | 8.4781 ± 0.0005 Å |
| c | 10.0357 ± 0.0006 Å |
| α | 90° |
| β | 99.05 ± 0.006° |
| γ | 90° |
| Cell volume | 448.16 ± 0.05 Å3 |
| Cell temperature | 295 ± 1 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0341 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for all reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0376 |
| Weighted residual factors for all reflections included in the refinement | 0.0376 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4105326.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4105326.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4105326.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4105326.cif |
| 30521 | 2011-11-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4105326 via cif-deposit CGI script. |
4105326.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.