Information card for entry 2209239
Common name |
(-)-isosantonic acid |
Chemical name |
(1R,3aS,6aS,7R,9S)-(-)-α,3a,7-trimethyl-5,8-dioxo-1,4- ethanoperhydropentalene-1-acetic acid' |
Formula |
C15 H20 O4 |
Calculated formula |
C15 H20 O4 |
SMILES |
O=C1[C@@]2(CC[C@@]3([C@@H](C(=O)C[C@H]23)[C@H]1C)C)[C@@H](C(=O)O)C |
Title of publication |
(‒)-Isosantonic acid: alteration of the hydrogen-bonding mode by configurational inversion at a single centre in a γ,ε-diketocarboxylic acid |
Authors of publication |
Zinczuk, Juan; Ruveda, Edmundo A.; Lalancette, Roger A.; Thompson, Hugh W. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
6 |
Pages of publication |
o2120 - o2122 |
a |
8.3801 ± 0.0002 Å |
b |
12.5398 ± 0.0002 Å |
c |
12.6852 ± 0.0002 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1333.02 ± 0.04 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 2 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 |
0.025 |
Residual factor for significantly intense reflections |
0.025 |
Weighted residual factors for significantly intense reflections |
0.066 |
Weighted residual factors for all reflections included in the refinement |
0.066 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.979 |
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/2209239.html