Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1540596
Preview
| Coordinates | 1540596.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (6R,7S)-5-(3-Nitro-1-(3-bromophenyl)2-phenylpropyl)-2-furfural |
|---|---|
| Formula | C20 H16 Br N O4 |
| Calculated formula | C20 H16 Br N O4 |
| SMILES | Brc1cc([C@@H]([C@H](CN(=O)=O)c2ccccc2)c2oc(cc2)C=O)ccc1 |
| Title of publication | Organocatalytic Nonclassical Trienamine Activation in the Remote Alkylation of Furan Derivatives. |
| Authors of publication | Skrzyńska, Anna; Przydacz, Artur; Albrecht, Łukasz |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 22 |
| Pages of publication | 5682 - 5685 |
| a | 8.1709 ± 0.0002 Å |
| b | 8.6771 ± 0.0002 Å |
| c | 25.4706 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1805.86 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0206 |
| Residual factor for significantly intense reflections | 0.0201 |
| Weighted residual factors for significantly intense reflections | 0.0532 |
| Weighted residual factors for all reflections included in the refinement | 0.0536 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1540596.cif |
| 170745 | 2015-12-06 | cif/ Adding structures of 1540596 via cif-deposit CGI script. |
1540596.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.