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Information card for entry 8105789
Preview
| Coordinates | 8105789.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H15 N O S |
|---|---|
| Calculated formula | C11 H15 N O S |
| SMILES | S=C(OC(C)C)Nc1c(cccc1)C |
| Title of publication | Crystal structure of N-(2-methylphenyl)(propan-2-yloxy)carbothioamide, C11H15NOS |
| Authors of publication | Yeo, Chien Ing; Tiekink, Edward R.T. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 3 |
| Pages of publication | 589 - 591 |
| a | 7.3979 ± 0.0004 Å |
| b | 8.5384 ± 0.0004 Å |
| c | 18.2771 ± 0.001 Å |
| α | 90° |
| β | 90.999 ± 0.003° |
| γ | 90° |
| Cell volume | 1154.32 ± 0.1 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0527 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1015 |
| Weighted residual factors for all reflections included in the refinement | 0.1093 |
| 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 |
|---|---|---|---|
| 277924 (current) | 2022-09-16 | cif/ Adding structures of 8105789 via cif-deposit CGI script. |
8105789.cif |
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Users of the data should acknowledge the original authors of the
structural data.