Information card for entry 2100480
Chemical name |
S,S-1,2-dicyclohexylethane-1,2-diol |
Formula |
C14 H26 O2 |
Calculated formula |
C14 H26 O2 |
SMILES |
O[C@@H](C1CCCCC1)[C@@H](O)C1CCCCC1 |
Title of publication |
S,S-1,2-Dicyclohexylethane-1,2-diol and its racemic compound: a striking exception to Wallach's rule |
Authors of publication |
Patrick, Brian O.; Brock, Carolyn Pratt |
Journal of publication |
Acta Crystallographica, Section B: Structural Science |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
3 |
Pages of publication |
488 - 497 |
a |
5.4816 ± 0.0006 Å |
b |
41.262 ± 0.006 Å |
c |
11.954 ± 0.002 Å |
α |
90° |
β |
90.39 ± 0.01° |
γ |
90° |
Cell volume |
2703.7 ± 0.7 Å3 |
Cell temperature |
173 ± 2 K |
Ambient diffraction temperature |
173 ± 2 K |
Number of distinct elements |
3 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.062 |
Residual factor for significantly intense reflections |
0.042 |
Weighted residual factors for significantly intense reflections |
0.082 |
Weighted residual factors for all reflections included in the refinement |
0.089 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.03 |
Diffraction radiation wavelength |
0.71073 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/2100480.html