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Information card for entry 4036195
Preview
| Coordinates | 4036195.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H11 N3 S |
|---|---|
| Calculated formula | C13 H11 N3 S |
| SMILES | n1(c2c(cc1SC)cccc2)c1ncccn1 |
| Title of publication | Copper acetate-DMSO promoted methylthiolation of arenes and heteroarenes. |
| Authors of publication | Sharma, Poonam; Rohilla, Sandeep; Jain, Nidhi |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 8 |
| Pages of publication | 4116 - 4122 |
| a | 30.816 ± 0.012 Å |
| b | 5.424 ± 0.002 Å |
| c | 14.333 ± 0.005 Å |
| α | 90° |
| β | 105.807 ± 0.006° |
| γ | 90° |
| Cell volume | 2305.1 ± 1.5 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0579 |
| Residual factor for significantly intense reflections | 0.0518 |
| Weighted residual factors for significantly intense reflections | 0.1163 |
| Weighted residual factors for all reflections included in the refinement | 0.1198 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.149 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 234373 (current) | 2019-11-23 | cif/ Adding structures of 4036195 via cif-deposit CGI script. |
4036195.cif |
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Users of the data should acknowledge the original authors of the
structural data.