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Information card for entry 4034632
Preview
| Coordinates | 4034632.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H17 Br N2 O4 |
|---|---|
| Calculated formula | C16 H17 Br N2 O4 |
| SMILES | BrCc1oc(c2cc(OC)c(OC)cc2)c(N2C(=O)CCC2)n1 |
| Title of publication | Exocyclic N-Acyliminium Ion (NAI) Cyclization: Access to Fully Substituted Oxazoles and Furocoumarins. |
| Authors of publication | Babu, Venkata Nagarjuna; Murugan, Arumugavel; Katta, Narenderreddy; Devatha, Suman; Sharada, Duddu S. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 11 |
| Pages of publication | 6631 - 6641 |
| a | 9.1144 ± 0.001 Å |
| b | 9.4623 ± 0.001 Å |
| c | 10.9816 ± 0.0012 Å |
| α | 79.346 ± 0.009° |
| β | 72.139 ± 0.01° |
| γ | 65.185 ± 0.011° |
| Cell volume | 816.48 ± 0.17 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0626 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1389 |
| Weighted residual factors for all reflections included in the refinement | 0.1473 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.179 |
| Diffraction radiation wavelength | 1.5418 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. |
4034632.cif |
| 223109 | 2019-11-04 | cif/ Adding structures of 4034632 via cif-deposit CGI script. |
4034632.cif |
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Users of the data should acknowledge the original authors of the
structural data.