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Information card for entry 1569068
Preview
| Coordinates | 1569068.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H13 Cl O3 |
|---|---|
| Calculated formula | C10 H13 Cl O3 |
| SMILES | C(C(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 | 5.4729 ± 0.0009 Å |
| b | 8.7652 ± 0.0014 Å |
| c | 21.37 ± 0.003 Å |
| α | 90° |
| β | 96.201 ± 0.011° |
| γ | 90° |
| Cell volume | 1019.1 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1377 |
| Residual factor for significantly intense reflections | 0.0768 |
| Weighted residual factors for significantly intense reflections | 0.1589 |
| Weighted residual factors for all reflections included in the refinement | 0.1863 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283543 (current) | 2023-05-06 | cif/ Adding structures of 1569068 via cif-deposit CGI script. |
1569068.cif |
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Users of the data should acknowledge the original authors of the
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