Information card for entry 2239696
Chemical name |
2-[(3<i>S</i>,3a<i>S</i>,5<i>R</i>,8<i>S</i>,8a<i>S</i>)-3,8-Dimethylhexahydro-1<i>H</i>,4<i>H</i>-3a,8a-epoxyazulen-5-yl]propan-2-ol |
Formula |
C15 H26 O2 |
Calculated formula |
C15 H26 O2 |
SMILES |
O1[C@@]23CC[C@H](C)[C@]13C[C@@H](CC[C@@H]2C)C(O)(C)C |
Title of publication |
2-[(3<i>S</i>,3a<i>S</i>,5<i>R</i>,8<i>S</i>,8a<i>S</i>)-3,8-Dimethylhexahydro-1<i>H</i>,4<i>H</i>-3a,8a-epoxyazulen-5-yl]propan-2-ol |
Authors of publication |
Burrett, Stacey; Taylor, Dennis K.; Tiekink, Edward R. T. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2014 |
Journal volume |
70 |
Journal issue |
7 |
Pages of publication |
o776 - o777 |
a |
7.4461 ± 0.0001 Å |
b |
11.0289 ± 0.0002 Å |
c |
33.7892 ± 0.0006 Å |
α |
90° |
β |
90.579 ± 0.002° |
γ |
90° |
Cell volume |
2774.7 ± 0.08 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 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 |
0.1039 |
Residual factor for significantly intense reflections |
0.1021 |
Weighted residual factors for significantly intense reflections |
0.2759 |
Weighted residual factors for all reflections included in the refinement |
0.278 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.02 |
Diffraction radiation wavelength |
1.54184 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2239696.html