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Information card for entry 2312060
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| Coordinates | 2312060.cif |
|---|---|
| Structure factors | 2312060.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>S</i>-(Pyridin-2-yl) 4-methoxybenzothioate |
|---|---|
| Formula | C13 H11 N O2 S |
| Calculated formula | C13 H11 N O2 S |
| Title of publication | Structures of <i>S</i>-(pyridin-2-yl) 4-nitro-benzo-thio-ate, <i>S</i>-(pyridin-2-yl) 4-methyl-benzo-thio-ate and <i>S</i>-(pyridin-2-yl) 4-meth-oxy-benzo-thio-ate: building blocks for low-symmetry multifunctional tetra-pyrroles. |
| Authors of publication | Sample, Harry C.; Twamley, Brendan; Senge, Mathias O. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 3 |
| Pages of publication | 157 - 162 |
| a | 16.4043 ± 0.0006 Å |
| b | 5.4939 ± 0.0002 Å |
| c | 13.0741 ± 0.0004 Å |
| α | 90° |
| β | 103.175 ± 0.0014° |
| γ | 90° |
| Cell volume | 1147.27 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0492 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0807 |
| Weighted residual factors for all reflections included in the refinement | 0.0886 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282420 (current) | 2023-04-05 | cif/ hkl/ Adding structures of 2312058, 2312059, 2312060 via cif-deposit CGI script. |
2312060.cif 2312060.hkl |
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Users of the data should acknowledge the original authors of the
structural data.