Crystallography Open Database

Information card for entry 2012871

2012870 << 2012871 >> 2012872

Preview

Structure parameters

Chemical name	(±)-2,3,4,4a,5,6,7,8-Octahydro-2-oxonaphthalene-1-acetic acid monohydrate
Formula	C12 H18 O4
Calculated formula	C12 H18 O4
SMILES	O=C1C(=C2C(CC1)CCCC2)CC(=O)O.O
Title of publication	(±)-(2,3,4,4a,5,6,7,8-Octahydro-2-oxonaphthalen-1-yl)acetic acid: hydrogen-bonding pattern of the monohydrate of an unsaturated bicyclic γ-keto acid
Authors of publication	Lalancette, Roger A.; Brunskill, Andrew P. J.; Thompson, Hugh W.
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	8
Pages of publication	o491 - o493
a	15.153 ± 0.006 Å
b	9.386 ± 0.003 Å
c	17.122 ± 0.006 Å
α	90°
β	93.629 ± 0.014°
γ	90°
Cell volume	2430.3 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.12
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.14
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	No
Has F_obs	Yes

Version history

Version history is temporarily not available due to server issues.