Information card for entry 1559024
| 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 |
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The link is:
https://www.crystallography.net/1559024.html
