Crystallography Open Database

Information card for entry 2012754

2012753 << 2012754 >> 2012755

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Structure parameters

Chemical name	(±)-12-Oxotricyclo[6.2.2.0^1,6^]dodecane-10-carboxylic acid
Formula	C13 H18 O3
Calculated formula	C13 H18 O3
SMILES	O=C1[C@H]2C[C@@H]3[C@](CCCC3)([C@H](C2)C(=O)O)C1.O=C1[C@@H]2C[C@H]3[C@@](CCCC3)([C@@H](C2)C(=O)O)C1
Title of publication	(±)-12-Oxotricyclo[6.2.2.0^1,6^]dodecane-10-carboxylic acid: hydrogen bonding in a tricyclic δ-keto acid
Authors of publication	Papadakis, Markos M.; Martins, Sonia P.; Thompson, Hugh W.; Lalancette, Roger A.
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	6
Pages of publication	o321 - o322
a	12.832 ± 0.004 Å
b	7.961 ± 0.003 Å
c	11.809 ± 0.004 Å
α	90°
β	99.79 ± 0.02°
γ	90°
Cell volume	1188.8 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.114
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	Yes

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