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Information card for entry 4037816
Preview
| Coordinates | 4037816.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H12 F2 N4 S2 |
|---|---|
| Calculated formula | C14 H12 F2 N4 S2 |
| SMILES | S(c1n(c2ncnc(SC)c2n1)CC)c1cc(F)c(F)cc1 |
| Title of publication | Direct Sulfenylation of the Purines C8-H Bond with Thiophenols. |
| Authors of publication | Jiang, Wei; Zhuge, Juanping; Li, Jianxiao; Histand, Gary; Lin, Dongen |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 8.0145 ± 0.0007 Å |
| b | 8.3149 ± 0.0006 Å |
| c | 11.3067 ± 0.0009 Å |
| α | 104.662 ± 0.007° |
| β | 93.314 ± 0.007° |
| γ | 98.017 ± 0.007° |
| Cell volume | 718.4 ± 0.1 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0426 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0857 |
| Weighted residual factors for all reflections included in the refinement | 0.0907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246844 (current) | 2020-01-15 | cif/ Adding structures of 4037816 via cif-deposit CGI script. |
4037816.cif |
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Users of the data should acknowledge the original authors of the
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