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Information card for entry 4036185
Preview
| Coordinates | 4036185.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | compound 3 |
|---|---|
| Formula | C19 H22 O3 |
| Calculated formula | C19 H22 O3 |
| SMILES | O1[C@](O[C@@H](C[C@@H]1C)C)(c1ccc(cc1)OC)c1ccccc1 |
| Title of publication | Effect of remote aryl substituents on the conformational equilibria of 2,2-diaryl-1,3-dioxanes: importance of electrostatic interactions. |
| Authors of publication | Bailey, William F.; Lambert, Kyle M.; Wiberg, Kenneth B.; Mercado, Brandon Q. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 8 |
| Pages of publication | 4108 - 4115 |
| a | 9.3674 ± 0.001 Å |
| b | 18.924 ± 0.002 Å |
| c | 9.5002 ± 0.001 Å |
| α | 90° |
| β | 92.427 ± 0.007° |
| γ | 90° |
| Cell volume | 1682.6 ± 0.3 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1458 |
| Residual factor for significantly intense reflections | 0.0877 |
| Weighted residual factors for significantly intense reflections | 0.1433 |
| Weighted residual factors for all reflections included in the refinement | 0.1621 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
| Diffraction radiation wavelength | 0.71075 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. |
4036185.cif |
| 234359 | 2019-11-23 | cif/ Adding structures of 4036183, 4036184, 4036185, 4036186 via cif-deposit CGI script. |
4036185.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.