Information card for entry 2217298
Chemical name |
(4a<i>S</i>,5<i>R</i>,7<i>R</i>,8<i>S</i>,8a<i>R</i>)-8-(1,3-Dioxolan-2-yl)-\ 7,8-dimethyl-5-(1-methylethenyl)perhydronaphthalen-2-one |
Formula |
C18 H28 O3 |
Calculated formula |
C18 H28 O3 |
SMILES |
O=C1C[C@@H]2[C@@H](CC1)[C@@H](C[C@H]([C@@]2(C1OCCO1)C)C)C(=C)C |
Title of publication |
(4a<i>S</i>,5<i>R</i>,7<i>R</i>,8<i>S</i>,8a<i>R</i>)-8-(1,3-Dioxolan-2-yl)-7,8-dimethyl-5-(1-methylethenyl)perhydronaphthalen-2-one |
Authors of publication |
Siegler, Maxime A.; Kooijman, Huub; Spek, Anthony L. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
1 |
Pages of publication |
o337 - o337 |
a |
8.9172 ± 0.0009 Å |
b |
11.0318 ± 0.0012 Å |
c |
8.9616 ± 0.0009 Å |
α |
90° |
β |
116.354 ± 0.006° |
γ |
90° |
Cell volume |
789.95 ± 0.15 Å3 |
Cell temperature |
150 ± 2 K |
Ambient diffraction temperature |
150 ± 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 |
0.0291 |
Residual factor for significantly intense reflections |
0.0277 |
Weighted residual factors for significantly intense reflections |
0.0726 |
Weighted residual factors for all reflections included in the refinement |
0.0735 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.071 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2217298.html