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Information card for entry 2108611
Preview
| Coordinates | 2108611.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-Methyl-3-[(tetrahydro-2H-pyran-2-yl) oxy] thiazole-2(3H)-thione |
|---|---|
| Formula | C9 H13 N O2 S2 |
| Calculated formula | C9 H13 N O2 S2 |
| Title of publication | Charge density of 4-methyl-3-[(tetrahydro-2<i>H</i>-pyran-2-yl)oxy]thiazole-2(3<i>H</i>)-thione. A comprehensive multipole refinement, maximum entropy method and density functional theory study |
| Authors of publication | Vénosová, Barbora; Koziskova, Julia; Kožíšek, Jozef; Herich, Peter; Lušpai, Karol; Petricek, Vaclav; Hartung, Jens; Müller, Mike; Hübschle, Christian B.; van Smaalen, Sander; Bucinsky, Lukas |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 3 |
| a | 9.8106 ± 0.0001 Å |
| b | 10.5345 ± 0.0001 Å |
| c | 10.4312 ± 0.0001 Å |
| α | 90° |
| β | 91.787 ± 0.001° |
| γ | 90° |
| Cell volume | 1077.54 ± 0.018 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.041 |
| Residual factor for significantly intense reflections | 0.014 |
| Weighted residual factors for all reflections included in the refinement | 0.017 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.865 |
| Diffraction radiation wavelength | 0.56083 Å |
| Diffraction radiation type | AgKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252272 (current) | 2020-05-22 | cif/ hkl/ Adding structures of 2108611 via cif-deposit CGI script. |
2108611.cif |
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Users of the data should acknowledge the original authors of the
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