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Information card for entry 7248131
Preview
| Coordinates | 7248131.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H18 O3 |
|---|---|
| Calculated formula | C12 H18 O3 |
| SMILES | OCC(O)COc1ccc(cc1)C(C)C |
| Title of publication | Solubility- and melting-based approaches to evaluate the inner-crystal enantiophobia and enantiophilia undergoing a structural change within a homologous series, exemplified by chiral glycerol ethers |
| Authors of publication | Zakharychev, Dmitry V.; Fayzullin, Robert R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 11 |
| Pages of publication | 1571 - 1582 |
| a | 16.589 ± 0.002 Å |
| b | 8.8658 ± 0.0011 Å |
| c | 8.1243 ± 0.0011 Å |
| α | 90° |
| β | 103.606 ± 0.004° |
| γ | 90° |
| Cell volume | 1161.3 ± 0.3 Å3 |
| Cell temperature | 102 ± 2 K |
| Ambient diffraction temperature | 102 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0688 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1408 |
| Weighted residual factors for all reflections included in the refinement | 0.1489 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 290902 (current) | 2024-04-05 | cif/ Updating files of 7248131, 7248132 Original log message: Adding full bibliography for 7248131--7248132.cif. |
7248131.cif |
| 289807 | 2024-02-14 | cif/ Adding structures of 7248131, 7248132 via cif-deposit CGI script. |
7248131.cif |
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Users of the data should acknowledge the original authors of the
structural data.