Crystallography Open Database

Information card for entry 2012200

2012199 << 2012200 >> 2012201

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Structure parameters

Common name	(-)-dioxosantadienic acid monohydrate
Chemical name	(-)-2-(1,2,3,4,6,8a-hexahydro-5,8a-dimethyl-4,6-dioxo-3-naphthyl)propionic acid monohydrate
Formula	C15 H20 O5
Calculated formula	C15 H20 O5
SMILES	O=C1[C@@H](CC[C@]2(C=CC(=O)C(=C12)C)C)[C@@H](C(=O)O)C.O
Title of publication	(–)-Dioxosantadienic acid: hydrogen-bonding patterns in a bicyclic sesquiterpenoid keto acid and its monohydrate
Authors of publication	Brunskill, Andrew P. J.; Lalancette, Roger A.; Thompson, Hugh W.
Journal of publication	Acta Crystallographica Section C
Year of publication	2001
Journal volume	57
Journal issue	9
Pages of publication	1075 - 1078
a	8.72 ± 0.001 Å
b	18.17 ± 0.003 Å
c	9.589 ± 0.002 Å
α	90°
β	100.13 ± 0.02°
γ	90°
Cell volume	1495.6 ± 0.4 Å³
Cell temperature	248 ± 2 K
Ambient diffraction temperature	248 ± 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	0.088
Residual factor for significantly intense reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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