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Information card for entry 4035647
Preview
| Coordinates | 4035647.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H13 N O Se |
|---|---|
| Calculated formula | C10 H13 N O Se |
| SMILES | [Se](C(=O)N(C)C)Cc1ccccc1 |
| Title of publication | Benzylic Thio and Seleno Newman-Kwart Rearrangements. |
| Authors of publication | Eriksen, Kristina; Ulfkjær, Anne; Sølling, Theis I; Pittelkow, Michael |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 18 |
| Pages of publication | 10786 - 10797 |
| a | 5.933 ± 0.0003 Å |
| b | 22.0041 ± 0.0011 Å |
| c | 7.9392 ± 0.0004 Å |
| α | 90° |
| β | 100.687 ± 0.002° |
| γ | 90° |
| Cell volume | 1018.49 ± 0.09 Å3 |
| Cell temperature | 122.15 K |
| Ambient diffraction temperature | 122.15 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 | 0.0323 |
| Residual factor for significantly intense reflections | 0.0247 |
| Weighted residual factors for significantly intense reflections | 0.0537 |
| Weighted residual factors for all reflections included in the refinement | 0.056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227096 (current) | 2019-11-11 | cif/ Adding structures of 4035647 via cif-deposit CGI script. |
4035647.cif |
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Users of the data should acknowledge the original authors of the
structural data.