Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4036437
Preview
| Coordinates | 4036437.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H22 N2 O5 |
|---|---|
| Calculated formula | C27 H22 N2 O5 |
| SMILES | O=C1N([C@@H]2C(=O)N3[C@@H](c4ccccc4)COC(=O)[C@H]23)C(=O)c2c1cccc2.c1ccc(cc1)C |
| Title of publication | Approach to Monobactams and Nocardicins via Diastereoselective Kinugasa Reaction. |
| Authors of publication | Kabala, Kamil; Grzeszczyk, Barbara; Stecko, Sebastian; Furman, Bartłomiej; Chmielewski, Marek |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 24 |
| Pages of publication | 12038 - 12046 |
| a | 13.0454 ± 0.0003 Å |
| b | 5.641 ± 0.0001 Å |
| c | 15.4322 ± 0.0003 Å |
| α | 90° |
| β | 94.035 ± 0.001° |
| γ | 90° |
| Cell volume | 1132.83 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0286 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0654 |
| Weighted residual factors for all reflections included in the refinement | 0.0659 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.926 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036437.cif |
| 234693 | 2019-11-23 | cif/ Adding structures of 4036437 via cif-deposit CGI script. |
4036437.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.