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Information card for entry 8104739
Preview
| Coordinates | 8104739.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H11 N O S |
|---|---|
| Calculated formula | C9 H11 N O S |
| SMILES | s1cc(cc1)C(=O)/C=C/N(C)C |
| Title of publication | Crystal structure of (E)-3-(dimethylamino)-1-(thiophen-3-yl)prop-2-en-1-one, C9H11NOS |
| Authors of publication | Yoo, Miri; Koh, Dongsoo |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 4 |
| Pages of publication | 871 - 872 |
| a | 6.0194 ± 0.0004 Å |
| b | 20.9249 ± 0.0013 Å |
| c | 7.7103 ± 0.0005 Å |
| α | 90° |
| β | 107.783 ± 0.002° |
| γ | 90° |
| Cell volume | 924.75 ± 0.1 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0443 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0992 |
| Weighted residual factors for all reflections included in the refinement | 0.1061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273650 (current) | 2022-03-11 | cif/ Adding structures of 8104739 via cif-deposit CGI script. |
8104739.cif |
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Users of the data should acknowledge the original authors of the
structural data.