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Information card for entry 4133545
Preview
| Coordinates | 4133545.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H13 N O S |
|---|---|
| Calculated formula | C10 H13 N O S |
| SMILES | s1c(C2=NCCCCO2)ccc1C |
| Title of publication | The Elusive Seven-Membered Cyclic Imino Ether Tetrahydrooxazepine. |
| Authors of publication | Verbraeken, Bart; Hullaert, Jan; van Guyse, Joachim; Van Hecke, Kristof; Winne, Johan; Hoogenboom, Richard |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 50 |
| Pages of publication | 17404 - 17408 |
| a | 6.45 ± 0.00012 Å |
| b | 10.41727 ± 0.00014 Å |
| c | 14.8501 ± 0.0002 Å |
| α | 90° |
| β | 99.2411 ± 0.0017° |
| γ | 90° |
| Cell volume | 984.85 ± 0.03 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0294 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0742 |
| Weighted residual factors for all reflections included in the refinement | 0.0755 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| 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 |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4133545.cif |
| 243302 | 2019-11-26 | cif/ Adding structures of 4133545 via cif-deposit CGI script. |
4133545.cif |
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Users of the data should acknowledge the original authors of the
structural data.