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Information card for entry 8106865
Preview
| Coordinates | 8106865.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H19 N O3 S |
|---|---|
| Calculated formula | C18 H19 N O3 S |
| SMILES | S(=C(C(=O)c1ccccc1)C(=O)Nc1ccc(OC)cc1)(C)C |
| Title of publication | Crystal structure of 2-(dimethylsulfanylidene)-N-(4-methoxyphenyl)-3-oxo-3-phenylpropanamide |
| Authors of publication | Dong, Yan |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 1 |
| Pages of publication | 325 - 327 |
| a | 7.71 ± 0.002 Å |
| b | 5.701 ± 0.002 Å |
| c | 19.053 ± 0.006 Å |
| α | 90° |
| β | 99.031 ± 0.006° |
| γ | 90° |
| Cell volume | 827.1 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0449 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0835 |
| Weighted residual factors for all reflections included in the refinement | 0.0885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281700 (current) | 2023-03-07 | cif/ Adding structures of 8106865 via cif-deposit CGI script. |
8106865.cif |
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Users of the data should acknowledge the original authors of the
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