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Information card for entry 7241649
Preview
| Coordinates | 7241649.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H17 N3 O5 S |
|---|---|
| Calculated formula | C17 H17 N3 O5 S |
| SMILES | S(=O)(=O)(N/N=C/[C@@]12O[C@H](C=C2)[C@@H]2[C@H]1C(=O)N(C2=O)C)c1ccc(cc1)C.S(=O)(=O)(N/N=C/[C@]12O[C@@H](C=C2)[C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(cc1)C |
| Title of publication | Direct Diels–Alder reactions of furfural derivatives with maleimides |
| Authors of publication | Cioc, Răzvan C.; Lutz, Martin; Pidko, Evgeny A.; Crockatt, Marc; van der Waal, Jan C.; Bruijnincx, Pieter C. A. |
| Journal of publication | Green Chemistry |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 1 |
| Pages of publication | 367 - 373 |
| a | 7.1176 ± 0.0002 Å |
| b | 16.5556 ± 0.0005 Å |
| c | 14.6211 ± 0.0004 Å |
| α | 90° |
| β | 98.965 ± 0.001° |
| γ | 90° |
| Cell volume | 1701.85 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0443 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0866 |
| Weighted residual factors for all reflections included in the refinement | 0.0927 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241649.cif |
| 261712 | 2021-02-05 | cif/ Updating files of 7241649 Original log message: Adding full bibliography for 7241649.cif. |
7241649.cif |
| 259413 | 2020-12-01 | cif/ Adding structures of 7241649 via cif-deposit CGI script. |
7241649.cif |
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Users of the data should acknowledge the original authors of the
structural data.