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Information card for entry 4121625
Preview
| Coordinates | 4121625.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H26 O14 S4 Zn |
|---|---|
| Calculated formula | C14 H26 O14 S4 Zn |
| SMILES | [Zn]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].S(=O)(=O)(c1ccccc1)CS(=O)[O-].S(=O)(=O)(c1ccccc1)CS(=O)[O-] |
| Title of publication | C-H Methylation of Heteroarenes Inspired by Radical SAM Methyl Transferase. |
| Authors of publication | Gui, Jinghan; Zhou, Qianghui; Pan, Chung-Mao; Yabe, Yuki; Burns, Aaron C.; Collins, Michael R.; Ornelas, Martha A.; Ishihara, Yoshihiro; Baran, Phil S. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 13 |
| Pages of publication | 4853 - 4856 |
| a | 8.2053 ± 0.0005 Å |
| b | 32.8177 ± 0.0019 Å |
| c | 8.8796 ± 0.0005 Å |
| α | 90° |
| β | 92.858 ± 0.003° |
| γ | 90° |
| Cell volume | 2388.1 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.083 |
| Residual factor for significantly intense reflections | 0.0598 |
| Weighted residual factors for significantly intense reflections | 0.1419 |
| Weighted residual factors for all reflections included in the refinement | 0.1536 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121625.cif |
| 179018 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/16. |
4121625.cif |
| 109107 | 2014-04-08 | cif/ Adding structures of 4121625 via cif-deposit CGI script. |
4121625.cif |
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Users of the data should acknowledge the original authors of the
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