Crystallography Open Database

Information card for entry 2006629

2006628 << 2006629 >> 2006630

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Coordinates	2006629.cif
Original IUCr paper	HTML

Structure parameters

Common name	cyclohexene-keto acid
Chemical name	4-(1-Hydroxy-1-phenylmethylene)-3-oxo-5-phenyl-5-cyclohexene carboxylic acid
Formula	C20 H16 O4
Calculated formula	C20 H16 O4
SMILES	O=C1CC(C=C(\C1=C(O)/c1ccccc1)c1ccccc1)C(=O)O
Title of publication	4-[Hydroxy(phenyl)methylene]-5-oxo-3-phenyl-2-cyclohexenecarboxylic Acid
Authors of publication	Mrvoš-Sermek, Draginja; Tralić-Kulenović, Vesna; Lazarević, Zvjezdana
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	11
Pages of publication	1709 - 1711
a	6.474 ± 0.001 Å
b	11.393 ± 0.001 Å
c	11.862 ± 0.003 Å
α	66.16 ± 0.02°
β	89.2 ± 0.04°
γ	84.92 ± 0.02°
Cell volume	796.9 ± 0.3 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 ± 1 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	0.1827
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for all reflections	0.1434
Weighted residual factors for significantly intense reflections	0.0997
Goodness-of-fit parameter for all reflections	0.925
Goodness-of-fit parameter for significantly intense reflections	1.105
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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