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Information card for entry 4035893
Preview
| Coordinates | 4035893.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H11 I2 N O S |
|---|---|
| Calculated formula | C14 H11 I2 N O S |
| SMILES | Ic1cc2c3c(S(=O)(=Nc2c(I)c1)CC)cccc3 |
| Title of publication | One-Pot Synthesis of Iodo-Dibenzothiazines from 2-Biaryl Sulfides. |
| Authors of publication | Ma, Yan-Na; Bian, Yajing; Liu, Xin; Zhang, Jie; Chen, Xuenian |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 1 |
| Pages of publication | 450 - 457 |
| a | 15.4188 ± 0.0003 Å |
| b | 5.0091 ± 0.0001 Å |
| c | 20.2178 ± 0.0003 Å |
| α | 90° |
| β | 99.157 ± 0.002° |
| γ | 90° |
| Cell volume | 1541.61 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0765 |
| Residual factor for significantly intense reflections | 0.0598 |
| Weighted residual factors for significantly intense reflections | 0.1587 |
| Weighted residual factors for all reflections included in the refinement | 0.1688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| 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 |
|---|---|---|---|
| 227294 (current) | 2019-11-11 | cif/ Adding structures of 4035893 via cif-deposit CGI script. |
4035893.cif |
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Users of the data should acknowledge the original authors of the
structural data.