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Information card for entry 7158090
Preview
| Coordinates | 7158090.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H17 Cl N4 O2 |
|---|---|
| Calculated formula | C20 H17 Cl N4 O2 |
| SMILES | Clc1ncnc2N(C(=O)N(Cc3ccccc3)c12)Cc1ccc(OC)cc1 |
| Title of publication | Iodine-catalyzed oxidative functionalization of purines with (thio)ethers or methylarenes for the synthesis of purin-8-one analogues. |
| Authors of publication | Zhuge, Juanping; Jiang, Ziyang; Jiang, Wei; Histand, Gary; Lin, Dongen |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2021 |
| Journal volume | 19 |
| Journal issue | 23 |
| Pages of publication | 5121 - 5126 |
| a | 14.3648 ± 0.0011 Å |
| b | 14.4679 ± 0.0012 Å |
| c | 8.6646 ± 0.0007 Å |
| α | 90° |
| β | 101.1 ± 0.008° |
| γ | 90° |
| Cell volume | 1767.1 ± 0.3 Å3 |
| Cell temperature | 99.99 ± 0.1 K |
| Ambient diffraction temperature | 99.99 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0441 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0855 |
| Weighted residual factors for all reflections included in the refinement | 0.0903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| 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 |
|---|---|---|---|
| 267250 (current) | 2021-07-05 | cif/ Updating files of 7158090 Original log message: Adding full bibliography for 7158090.cif. |
7158090.cif |
| 265450 | 2021-05-22 | cif/ Adding structures of 7158090 via cif-deposit CGI script. |
7158090.cif |
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Users of the data should acknowledge the original authors of the
structural data.