Crystallography Open Database

Information card for entry 2013989

2013988 << 2013989 >> 2013990

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Structure parameters

Chemical name	3-Hydroxy-6-[(4-hydroxyphenylamino)methylene]cyclohexa-2,4-dienone
Formula	C13 H11 N O3
Calculated formula	C13 H11 N O3
SMILES	c1(ccc(cc1)O)/[NH+]=C\c1ccc(cc1[O-])O
Title of publication	3-Hydroxy-6-[(4-hydroxyphenylamino)methylene]cyclohexa-2,4-dienone and 2-hydroxy-6-[(4-hydroxyphenylamino)methylene]cyclohexa-2,4-dienone
Authors of publication	Kos̨ar, Bas̨ak; Büyükgüngör, Orhan; Albayrak, Çiğdem; Odabaşoğlu, Mustafa
Journal of publication	Acta Crystallographica Section C
Year of publication	2004
Journal volume	60
Journal issue	6
Pages of publication	o458 - o460
a	13.2579 ± 0.0011 Å
b	7.8772 ± 0.0008 Å
c	20.4502 ± 0.0015 Å
α	90°
β	91.369 ± 0.006°
γ	90°
Cell volume	2135.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.069
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	0.937
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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