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Information card for entry 4035943
Preview
| Coordinates | 4035943.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H12 Cl N3 O2 |
|---|---|
| Calculated formula | C14 H12 Cl N3 O2 |
| SMILES | Clc1cc2C(=O)NCCNc3ncccc3Oc2cc1 |
| Title of publication | Rethinking Hydrolytic Imidazoline Ring Expansion: A Common Approach to the Preparation of Medium-Sized Rings via Side-Chain Insertion into [1.4]Oxa- and [1.4]Thiazepinone Scaffolds. |
| Authors of publication | Reutskaya, Elena; Osipyan, Angelina; Sapegin, Alexander; Novikov, Alexander S.; Krasavin, Mikhail |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 4 |
| Pages of publication | 1693 - 1705 |
| a | 5.0629 ± 0.0001 Å |
| b | 12.817 ± 0.0002 Å |
| c | 19.6202 ± 0.0003 Å |
| α | 90° |
| β | 96.844 ± 0.001° |
| γ | 90° |
| Cell volume | 1264.11 ± 0.04 Å3 |
| Cell temperature | 100 ± 10 K |
| Ambient diffraction temperature | 100 ± 10 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 | 0.0374 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1006 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227336 (current) | 2019-11-11 | cif/ Adding structures of 4035943 via cif-deposit CGI script. |
4035943.cif |
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Users of the data should acknowledge the original authors of the
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