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Information card for entry 8105497
Preview
| Coordinates | 8105497.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H19 N O2 S |
|---|---|
| Calculated formula | C14 H19 N O2 S |
| SMILES | S=C(OCCCCCC)NC(=O)c1ccccc1 |
| Title of publication | Crystal structure of O-hexyl benzoylcarbamothioate, C14H19NO2S |
| Authors of publication | Caracelli, Ignez; Zukerman-Schpector, Julio; Garcia, Ariel L. Llanes; Alvarez, Heiddy Márquez; Tiekink, Edward R.T. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2020 |
| Journal volume | 235 |
| Journal issue | 6 |
| Pages of publication | 1469 - 1471 |
| a | 8.6849 ± 0.001 Å |
| b | 18.74 ± 0.002 Å |
| c | 10.0465 ± 0.0012 Å |
| α | 90° |
| β | 112.845 ± 0.003° |
| γ | 90° |
| Cell volume | 1506.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1161 |
| Residual factor for significantly intense reflections | 0.0685 |
| Weighted residual factors for significantly intense reflections | 0.1708 |
| Weighted residual factors for all reflections included in the refinement | 0.2023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276228 (current) | 2022-06-24 | cif/ Adding structures of 8105497 via cif-deposit CGI script. |
8105497.cif |
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Users of the data should acknowledge the original authors of the
structural data.