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Information card for entry 4036482
Preview
| Coordinates | 4036482.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5-methoxy-3-methyl-2-(phenylselanyl)phenol |
|---|---|
| Formula | C14 H14 O2 Se |
| Calculated formula | C14 H14 O2 Se |
| SMILES | [Se](c1c(O)cc(OC)cc1C)c1ccccc1 |
| Title of publication | A Family of Routes to Substituted Phenols, Including Meta-Substituted Phenols. |
| Authors of publication | Shao, Wenjie; Clive, Derrick L. J. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 24 |
| Pages of publication | 12280 - 12287 |
| a | 7.4575 ± 0.0005 Å |
| b | 18.2889 ± 0.0011 Å |
| c | 9.166 ± 0.0006 Å |
| α | 90° |
| β | 91.2782 ± 0.0009° |
| γ | 90° |
| Cell volume | 1249.83 ± 0.14 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 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 | 0.0486 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0885 |
| Weighted residual factors for all reflections included in the refinement | 0.0961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036482.cif |
| 234754 | 2019-11-23 | cif/ Adding structures of 4036482 via cif-deposit CGI script. |
4036482.cif |
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Users of the data should acknowledge the original authors of the
structural data.