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Information card for entry 4031996
Preview
| Coordinates | 4031996.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H23 N O4 |
|---|---|
| Calculated formula | C23 H23 N O4 |
| SMILES | O(c1cc(c2cc(nc(c2)C(=O)OCC)c2ccc(C)cc2)c(OC)cc1)C |
| Title of publication | Access to 4,6-Diarylpicolinates via a Domino Reaction of Cyclic Sulfamidate Imines with Morita-Baylis-Hillman Acetates of Nitroolefins/Nitrodienes. |
| Authors of publication | Majee, Debashis; Biswas, Soumen; Mobin, Shaikh M.; Samanta, Sampak |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 10 |
| Pages of publication | 4378 - 4385 |
| a | 20.1569 ± 0.0013 Å |
| b | 7.495 ± 0.0006 Å |
| c | 13.1446 ± 0.0005 Å |
| α | 90° |
| β | 95.77 ± 0.007° |
| γ | 90° |
| Cell volume | 1975.8 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0674 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.2271 |
| Weighted residual factors for all reflections included in the refinement | 0.2411 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.773 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4031996.cif |
| 183545 | 2016-06-16 | cif/ Adding structures of 4031996 via cif-deposit CGI script. |
4031996.cif |
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Users of the data should acknowledge the original authors of the
structural data.