Information card for entry 2012199
Common name |
(-)-dioxosantadienic acid |
Chemical name |
(-)-2-(1,2,3,4,6,8a-hexahydro-5,8a-dimethyl-4,6-dioxo-3-naphthyl)propionic acid |
Formula |
C15 H18 O4 |
Calculated formula |
C15 H18 O4 |
SMILES |
O=C1[C@@H](CC[C@]2(C=CC(=O)C(=C12)C)C)[C@@H](C(=O)O)C |
Title of publication |
(‒)-Dioxosantadienic acid: hydrogen-bonding patterns in a bicyclic sesquiterpenoid keto acid and its monohydrate |
Authors of publication |
Brunskill, Andrew P. J.; Lalancette, Roger A.; Thompson, Hugh W. |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2001 |
Journal volume |
57 |
Journal issue |
9 |
Pages of publication |
1075 - 1078 |
a |
7.679 ± 0.001 Å |
b |
14.644 ± 0.002 Å |
c |
12.461 ± 0.001 Å |
α |
90° |
β |
96.43 ± 0.01° |
γ |
90° |
Cell volume |
1392.4 ± 0.3 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 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 |
0.046 |
Residual factor for significantly intense reflections |
0.033 |
Weighted residual factors for all reflections included in the refinement |
0.077 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.08 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2012199.html