Information card for entry 2219266
Chemical name |
(3<i>S</i>,4<i>S</i>,5<i>S</i>)-4-Hydroxy-3-methyl-5-[(2<i>S</i>,3<i>R</i>)-3- methylpent-4-en-2-yl]-4,5-dihydrofuran-2(3<i>H</i>)-one |
Formula |
C11 H18 O3 |
Calculated formula |
C11 H18 O3 |
SMILES |
O1C(=O)[C@H]([C@H](O)[C@@H]1[C@H]([C@@H](C=C)C)C)C |
Title of publication |
(3<i>S</i>,4<i>S</i>,5<i>S</i>)-4-Hydroxy-3-methyl-5-[(2<i>S</i>,3<i>R</i>)-3-methylpent-4-en-2-yl]-4,5-dihydrofuran-2(3<i>H</i>)-one |
Authors of publication |
Gille, Annika; Schürmann, Markus; Preut, Hans; Hiersemann, Martin |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
9 |
Pages of publication |
o1835 |
a |
5.4414 ± 0.0014 Å |
b |
10.132 ± 0.002 Å |
c |
20.975 ± 0.008 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1156.4 ± 0.6 Å3 |
Cell temperature |
291 ± 1 K |
Ambient diffraction temperature |
291 ± 1 K |
Number of distinct elements |
3 |
Space group number |
19 |
Hermann-Mauguin space group symbol |
P 21 21 21 |
Hall space group symbol |
P 2ac 2ab |
Residual factor for all reflections |
0.1959 |
Residual factor for significantly intense reflections |
0.0364 |
Weighted residual factors for significantly intense reflections |
0.057 |
Weighted residual factors for all reflections included in the refinement |
0.0871 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.971 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/2219266.html