Information card for entry 2213457
Common name |
(-)metasantonic acid |
Chemical name |
(-)-(1R,3aS,4R,5S,7aS,9R)-octahydro-α,3a, 5-trimethyl-6,8-dioxo-1,4-methano-1H-indene-1-acetic acid |
Formula |
C15 H20 O4 |
Calculated formula |
C15 H20 O4 |
SMILES |
O=C1[C@H]([C@@H]2[C@]3(CC[C@]([C@H]3C1)(C2=O)[C@H](C(=O)O)C)C)C |
Title of publication |
(‒)-Metasantonic acid: alteration of the hydrogen-bonding mode in a diastereomer of santonic 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 |
2007 |
Journal volume |
63 |
Journal issue |
5 |
Pages of publication |
o2370 - o2372 |
a |
9.4191 ± 0.0002 Å |
b |
11.7706 ± 0.0002 Å |
c |
12.2382 ± 0.0002 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1356.83 ± 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 |
0.027 |
Residual factor for significantly intense reflections |
0.027 |
Weighted residual factors for significantly intense reflections |
0.07 |
Weighted residual factors for all reflections included in the refinement |
0.07 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.07 |
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/2213457.html