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Information card for entry 1559024
Preview
| Coordinates | 1559024.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (RS)-2,3,4',5',6'-Pentachloro-5-methoxy-1',3'-dioxaspiro[cyclohexadiene-1,2- indan]-4-one |
|---|---|
| Formula | C13 H5 Cl5 O4 |
| Calculated formula | C13 Cl5 O4 |
| SMILES | Clc1c(Cl)c2OC3(Oc2cc1Cl)C=C(OC)C(=O)C(=C3Cl)Cl |
| Title of publication | Crystal Structure of a Tricyclic Product from the Oxidation of 4,5,6-Trichloroguaiacol with Periodate |
| Authors of publication | Arnoldsson, Kristina C.; Eriksson, Lars; Wachtmeister, Carl Axel |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1993 |
| Journal volume | 47 |
| Pages of publication | 999 - 1003 |
| a | 9.386 ± 0.005 Å |
| b | 12.028 ± 0.006 Å |
| c | 14.497 ± 0.01 Å |
| α | 68.94 ± 0.04° |
| β | 88.24 ± 0.03° |
| γ | 77.52 ± 0.03° |
| Cell volume | 1489.2 ± 1.6 Å3 |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.54 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256250 (current) | 2020-09-09 | cif/ Adding structures of 1559024 via cif-deposit CGI script. |
1559024.cif |
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Users of the data should acknowledge the original authors of the
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