Crystallography Open Database

Information card for entry 2008890

2008889 << 2008890 >> 2008891

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Coordinates	2008890.cif
Original IUCr paper	HTML

Structure parameters

Common name	(+)-ketopinic acid
Chemical name	(+)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
Formula	C10 H14 O3
Calculated formula	C10 H14 O3
SMILES	O=C([C@]12CC[C@@H](C2(C)C)CC1=O)O
Title of publication	(+)- and (±)-ketopinic acid: hydrogen-bonding patterns in a β-keto acid in its enantiomeric and racemic forms and enantiomeric disordering in the racemate
Authors of publication	Lalancette, Roger A.; Coté, Marie L.; Smith III, William J.; Thompson, Hugh W.; Vanderhoff, Peggy A.; Brunskill, Andrew P. J.; Campana, Charles; Burshtein, Izya; Rose, John P.; (+)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	9
Pages of publication	1600 - 1605
a	7.363 ± 0.001 Å
b	11.299 ± 0.001 Å
c	23.502 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1955.2 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.116
Residual factor for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.13
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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