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Information card for entry 7248306
Preview
| Coordinates | 7248306.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H16 O2 |
|---|---|
| Calculated formula | C12 H16 O2 |
| SMILES | [C@H]1(CCCC[C@]1(c1ccccc1)O)O |
| Title of publication | Homochiral <i>vs.</i> heterochiral preference in chiral self-recognition of cyclic diols. |
| Authors of publication | Dupont, Jennifer; Hartwig, Beppo; Le Barbu-Debus, Katia; Lepere, Valeria; Guillot, Regis; Suhm, Martin A.; Zehnacker, Anne |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 14 |
| Pages of publication | 10610 - 10621 |
| a | 19.7972 ± 0.0005 Å |
| b | 5.6454 ± 0.0002 Å |
| c | 19.9238 ± 0.0005 Å |
| α | 90° |
| β | 116.7 ± 0.001° |
| γ | 90° |
| Cell volume | 1989.31 ± 0.1 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0307 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0656 |
| Weighted residual factors for all reflections included in the refinement | 0.0669 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291065 (current) | 2024-04-05 | cif/ Updating files of 7248306 Original log message: Adding full bibliography for 7248306.cif. |
7248306.cif |
| 290473 | 2024-03-13 | cif/ Adding structures of 7248306 via cif-deposit CGI script. |
7248306.cif |
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Users of the data should acknowledge the original authors of the
structural data.