Crystallography Open Database

Information card for entry 2008347

2008346 << 2008347 >> 2008348

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Coordinates	2008347.cif
Original IUCr paper	HTML

Structure parameters

Common name	(+/-)-10a-Carboxy-1,9,10,10a-tetrahydrophenanthren-3(2H)-one
Chemical name	(+/-)-10a-Carboxy-1,9,10,10a-tetrahydrophenanthren-3(2H)-one
Formula	C15 H14 O3
Calculated formula	C15 H14 O3
SMILES	O=C1CCC2(C(=C1)c1ccccc1CC2)C(=O)O
Title of publication	(±)-3-Oxo-1,2,3,9,10,10a-hexahydrophenanthrene-10a-carboxylic acid: catemeric hydrogen bonding in a δ-keto acid
Authors of publication	Miller, Alan J.; Brunskill, Andrew P. J.; Lalancette, Roger A.; Thompson, Hugh W.
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	4
Pages of publication	563 - 566
a	9.305 ± 0.002 Å
b	12.78 ± 0.003 Å
c	10.444 ± 0.003 Å
α	90°
β	101.79 ± 0.02°
γ	90°
Cell volume	1215.8 ± 0.5 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.123
Residual factor for significantly intense reflections	0.059
Weighted residual factors for all reflections	0.138
Weighted residual factors for significantly intense reflections	0.109
Goodness-of-fit parameter for all reflections	1.04
Goodness-of-fit parameter for significantly intense reflections	1.16
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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