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Information card for entry 1569067
Preview
| Coordinates | 1569067.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H13 Cl O3 |
|---|---|
| Calculated formula | C10 H13 Cl O3 |
| SMILES | C([C@@H](COc1c(ccc(c1)C)Cl)O)O |
| Title of publication | 3-(2-Chloro-5-methylphenoxy)propane-1,2-diol |
| Authors of publication | Bredikhin, Alexander A.; Bredikhina, Zemfira A.; Samigullina, Aida I.; Gubaidullin, Aidar T. |
| Journal of publication | Molbank |
| Year of publication | 2023 |
| Journal volume | 2023 |
| Journal issue | 2 |
| Pages of publication | M1624 |
| a | 4.5908 ± 0.0006 Å |
| b | 5.6201 ± 0.0008 Å |
| c | 39.348 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1015.2 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0458 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.065 |
| Weighted residual factors for all reflections included in the refinement | 0.0683 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283542 (current) | 2023-05-06 | cif/ Adding structures of 1569067 via cif-deposit CGI script. |
1569067.cif |
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Users of the data should acknowledge the original authors of the
structural data.