Crystallography Open Database

Information card for entry 2009119

2009118 << 2009119 >> 2009120

Preview

Coordinates	2009119.cif
Original IUCr paper	HTML

Structure parameters

Common name	(+)-3-Oxoglycyrrhetinic acid
Chemical name	(+)-10,13-dioxo-2α,4aβ,6aα,6bβ,9,9,-12aβ-heptamethyl -1,2,3,4,4a,5,6,6a,6b,7,8,8aα,9,10,11,12,12a,12bα,13,14bβ -icosahydropicene-2β-carboxylic acid
Formula	C30 H44 O4
Calculated formula	C30 H44 O4
SMILES	O=C1C([C@@H]2CC[C@]3([C@@]4(CC[C@]5(CC[C@@](C[C@H]5C4=CC(=O)[C@@H]3[C@]2(CC1)C)(C(=O)O)C)C)C)C)(C)C
Title of publication	(+)-3-Oxoglycyrrhetinic acid: catemeric hydrogen bonding in a non-racemic triterpenoid diketo acid
Authors of publication	Brunskill, Andrew P. J.; Thompson, Hugh W.; Lalancette, Roger A.
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	11
Pages of publication	1902 - 1905
a	7.385 ± 0.001 Å
b	11.491 ± 0.002 Å
c	15.202 ± 0.002 Å
α	90°
β	101.94 ± 0.01°
γ	90°
Cell volume	1262.1 ± 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	0.061
Residual factor for significantly intense reflections	0.041
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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