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Information card for entry 4512057
Preview
| Coordinates | 4512057.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H22 O6 |
|---|---|
| Calculated formula | C16 H22 O6 |
| SMILES | O1[C@@H]([C@H](O)[C@H]2OC(O[C@@H]12)(C)C)COCc1ccc(OC)cc1 |
| Title of publication | Selective Catalytic Synthesis of Unsymmetrical Ethers from the Dehydrative Etherification of Two Different Alcohols |
| Authors of publication | Kim, Junghwa; Lee, Dong-Hwan; Kalutharage, Nishantha; Yi, Chae S. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 11 |
| Pages of publication | 3881 |
| a | 9.64383 ± 0.00015 Å |
| b | 5.51183 ± 0.00007 Å |
| c | 14.44803 ± 0.00018 Å |
| α | 90° |
| β | 95.6537 ± 0.0013° |
| γ | 90° |
| Cell volume | 764.251 ± 0.018 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0274 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.0703 |
| Weighted residual factors for all reflections included in the refinement | 0.0705 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512057.cif |
| 179667 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/20. |
4512057.cif |
| 126814 | 2014-11-11 | cif/ Updating files of 4512057, 4512058 Original log message: Adding full bibliography for 4512057--4512058.cif. |
4512057.cif |
| 124474 | 2014-10-02 | cif/ Adding structures of 4512057 via cif-deposit CGI script. |
4512057.cif |
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Users of the data should acknowledge the original authors of the
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