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Information card for entry 4035645
Preview
| Coordinates | 4035645.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | N,N-dimethyl O-(4-chlorobenzyl) thiocarbamate |
|---|---|
| Formula | C10 H12 Cl N O S |
| Calculated formula | C10 H12 Cl N O S |
| SMILES | Clc1ccc(COC(=S)N(C)C)cc1 |
| 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 | 9.779 ± 0.007 Å |
| b | 16.269 ± 0.012 Å |
| c | 7.242 ± 0.005 Å |
| α | 90° |
| β | 109.31 ± 0.02° |
| γ | 90° |
| Cell volume | 1087.3 ± 1.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0595 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0791 |
| Weighted residual factors for all reflections included in the refinement | 0.0889 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0346 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227094 (current) | 2019-11-11 | cif/ Adding structures of 4035645 via cif-deposit CGI script. |
4035645.cif |
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