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Information card for entry 1551817
Preview
| Coordinates | 1551817.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H16 O2 S |
|---|---|
| Calculated formula | C16 H16 O2 S |
| SMILES | S(CC(=O)c1ccccc1)Cc1ccc(OC)cc1 |
| Title of publication | Crystal Structure of 2-(4-Methoxybenzylthio)-1-phenylethanone |
| Authors of publication | POOR HERAVI, Mohammad R.; LOGHMANI-KHOUZANI, Hossein; SADEGHI, Majid M. M.; ZENDEHDEL, Mahmoud; JACKSON, Richard F. W.; ADAMS, H. |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2009 |
| Journal volume | 25 |
| Pages of publication | 43 |
| a | 7.5424 ± 0.0004 Å |
| b | 11.9347 ± 0.0006 Å |
| c | 15.2506 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1372.8 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0313 |
| Residual factor for significantly intense reflections | 0.0274 |
| Weighted residual factors for significantly intense reflections | 0.0673 |
| Weighted residual factors for all reflections included in the refinement | 0.0692 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216430 (current) | 2019-06-20 | cif/ Adding structures of 1551817 via cif-deposit CGI script. |
1551817.cif |
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Users of the data should acknowledge the original authors of the
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