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Information card for entry 1555101
Preview
| Coordinates | 1555101.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | BM6 |
|---|---|
| Formula | C25 H22 F N O5 |
| Calculated formula | C25 H22 F N O5 |
| SMILES | O1c2c(cccc2)[C@@H]([C@H](CC(=O)OC)c2ccccc2)[C@H](N(=O)=O)[C@@H]1c1ccc(F)cc1 |
| Title of publication | Synthesis of chromans and kinetic resolution of 2-aryl-3-nitro-2H-chromenes via the NHC-bound azolium homoenolate pathway |
| Authors of publication | Bhattacharya, Aditya; mani Shukla, Pushpendra; Kumar Kaushik, Lalit; Maji, Biswajit |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 20 |
| Pages of publication | 3523 |
| a | 8.9187 ± 0.0005 Å |
| b | 14.6101 ± 0.0009 Å |
| c | 16.5218 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2152.8 ± 0.2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.0976 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1202 |
| Weighted residual factors for all reflections included in the refinement | 0.1502 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555101.cif |
| 238322 | 2019-11-24 | cif/ Adding structures of 1555101 via cif-deposit CGI script. |
1555101.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.