Information card for entry 2220267
Chemical name |
(2<i>RS</i>,8a<i>RS</i>)-6-Oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-2- carboxylic acid |
Formula |
C11 H14 O3 |
Calculated formula |
C11 H14 O3 |
SMILES |
O=C1C=C2CC[C@H](C[C@H]2CC1)C(=O)O.O=C1C=C2CC[C@@H](C[C@@H]2CC1)C(=O)O |
Title of publication |
(2<i>RS</i>,8a<i>RS</i>)-6-Oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-2-carboxylic acid |
Authors of publication |
Efthimiopoulos, Georgia; Lalancette, Roger A.; Thompson, Hugh W. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
12 |
Pages of publication |
o2292 |
a |
6.2315 ± 0.0011 Å |
b |
9.2296 ± 0.0016 Å |
c |
17.234 ± 0.003 Å |
α |
90° |
β |
93.366 ± 0.003° |
γ |
90° |
Cell volume |
989.5 ± 0.3 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 2 K |
Number of distinct elements |
3 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.036 |
Residual factor for significantly intense reflections |
0.035 |
Weighted residual factors for significantly intense reflections |
0.087 |
Weighted residual factors for all reflections included in the refinement |
0.088 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.09 |
Diffraction radiation wavelength |
1.54178 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2220267.html