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Information card for entry 8106203
Preview
| Coordinates | 8106203.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H12 Cl N O S |
|---|---|
| Calculated formula | C10 H12 Cl N O S |
| SMILES | Clc1cc(NC(=S)OC(C)C)ccc1 |
| Title of publication | Crystal structure of N-(3-chlorophenyl)(propan-2-yloxy)carbothioamide, C10H12ClNOS |
| Authors of publication | Yeo, Chien Ing; Tiekink, Edward R.T. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 233 |
| Journal issue | 3 |
| Pages of publication | 523 - 524 |
| a | 13.2003 ± 0.0012 Å |
| b | 6.0448 ± 0.0006 Å |
| c | 13.9403 ± 0.0013 Å |
| α | 90° |
| β | 101.918 ± 0.001° |
| γ | 90° |
| Cell volume | 1088.36 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0353 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0747 |
| Weighted residual factors for all reflections included in the refinement | 0.0807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279466 (current) | 2022-11-22 | cif/ Adding structures of 8106203 via cif-deposit CGI script. |
8106203.cif |
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