Crystallography Open Database

Information card for entry 2011312

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Coordinates	2011312.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(±)-cis-2-(3-Oxo-1,3,4,5,6,7-hexahydroisobenzofuran-1-yl)- cyclohexanecarboxylic acid
Formula	C15 H20 O4
Calculated formula	C15 H20 O4
SMILES	O=C([C@@H]1CCCC[C@@H]1[C@H]1OC(C2=C1CCCC2)=O)O.O=C([C@H]1CCCC[C@H]1[C@@H]1OC(C2=C1CCCC2)=O)O
Title of publication	Two diastereomers of (±)-<i>cis</i>-2-(3-oxo-1,3,4,5,6,7-hexahydroisobenzofuran-1-yl)cyclohexanecarboxylic acid
Authors of publication	Newman, Jacob M.; Thompson, Hugh W.; Lalancette, Roger A.
Journal of publication	Acta Crystallographica Section C
Year of publication	2000
Journal volume	56
Journal issue	9
Pages of publication	1152 - 1154
a	6.652 ± 0.002 Å
b	10.616 ± 0.004 Å
c	11.038 ± 0.004 Å
α	66.18 ± 0.01°
β	88.2 ± 0.01°
γ	85.61 ± 0.02°
Cell volume	711 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.038
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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