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Information card for entry 8104955
Preview
| Coordinates | 8104955.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H20 O2 S |
|---|---|
| Calculated formula | C15 H20 O2 S |
| Title of publication | Crystal structure of (E)-3-((4-(tert-butyl)phenyl)thio)-4-hydroxypent-3-en-2-one, C15H20O2S |
| Authors of publication | Dong, Le; Guo, Ya-Fei; Ma, Jun-Ying; Wang, Jun-Ling; Feng, Shu-Xiao; Huo, Hui-Kang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 1 |
| Pages of publication | 37 - 39 |
| a | 12.852 ± 0.0008 Å |
| b | 10.5864 ± 0.0008 Å |
| c | 11.2202 ± 0.0007 Å |
| α | 90° |
| β | 104.375 ± 0.007° |
| γ | 90° |
| Cell volume | 1478.79 ± 0.18 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| 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 | 0.082 |
| Residual factor for significantly intense reflections | 0.0655 |
| Weighted residual factors for significantly intense reflections | 0.1646 |
| Weighted residual factors for all reflections included in the refinement | 0.1781 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274118 (current) | 2022-03-30 | cif/ Adding structures of 8104955 via cif-deposit CGI script. |
8104955.cif |
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Users of the data should acknowledge the original authors of the
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