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Information card for entry 7112068
Preview
| Coordinates | 7112068.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H17 N3 O5 |
|---|---|
| Calculated formula | C18 H17 N3 O5 |
| SMILES | c1(cc(ccc1)[C@@H]1[C@@H](c2cc(ccc2)N(=O)=O)N2CCC[C@@H]2O1)N(=O)=O.c1(cc(ccc1)[C@H]1[C@H](c2cc(ccc2)N(=O)=O)N2CCC[C@H]2O1)N(=O)=O |
| Title of publication | Functionalization of an sp^3^ C-H bond via a redox-neutral domino reaction: diastereoselective synthesis of hexahydropyrrolo[2,1-b]oxazoles |
| Authors of publication | Matiur Rahman; Avik Kumar Bagdi; Subhajit Mishra; Alakananda Hajra |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 2951 |
| a | 28.429 ± 0.003 Å |
| b | 8.512 ± 0.0007 Å |
| c | 15.7378 ± 0.0013 Å |
| α | 90° |
| β | 117.577 ± 0.004° |
| γ | 90° |
| Cell volume | 3375.7 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1039 |
| Residual factor for significantly intense reflections | 0.0951 |
| Weighted residual factors for significantly intense reflections | 0.2909 |
| Weighted residual factors for all reflections included in the refinement | 0.3089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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