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Information card for entry 1559276
Preview
| Coordinates | 1559276.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H13 Cl |
|---|---|
| Calculated formula | C10 H13 Cl |
| SMILES | ClCc1c(cc(cc1C)C)C |
| Title of publication | 2,4,6-Trimethylbenzyl Chloride (α2-Chloroisodurene) |
| Authors of publication | Aitken, R. Alan; Slawin, Alexandra M. Z. |
| Journal of publication | Molbank |
| Year of publication | 2020 |
| Journal volume | 2020 |
| Journal issue | 3 |
| Pages of publication | M1156 |
| a | 7.8666 ± 0.0009 Å |
| b | 10.2719 ± 0.0013 Å |
| c | 11.8789 ± 0.0015 Å |
| α | 87.557 ± 0.009° |
| β | 77.371 ± 0.008° |
| γ | 73.908 ± 0.007° |
| Cell volume | 899.8 ± 0.2 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0304 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.089 |
| Weighted residual factors for all reflections included in the refinement | 0.0901 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559276.cif |
| 258174 | 2020-10-06 | cif/ Adding structures of 1559276 via cif-deposit CGI script. |
1559276.cif |
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Users of the data should acknowledge the original authors of the
structural data.