Crystallography Open Database

Information card for entry 2105068

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Structure parameters

Chemical name	(6Z)-6-({[2-(hydroxymethyl)phenyl]amino}methylidene) -3,5-dimethoxycyclohexa-2,4-dien-1-one monohydrate
Formula	C16 H19 N O5
Calculated formula	C16 H19 N O5
SMILES	O.N(/C=C1\C(=O)C=C(OC)C=C1OC)c1c(cccc1)CO
Title of publication	Hydrogen-bridged chelate ring-assisted π-stacking interactions
Authors of publication	Karabıyık, Hasan; Karabıyık, Hande; Ocak İskeleli, Nazan
Journal of publication	Acta Crystallographica Section B
Year of publication	2012
Journal volume	68
Journal issue	1
Pages of publication	71 - 79
a	5.0816 ± 0.0006 Å
b	11.0087 ± 0.0012 Å
c	14.5301 ± 0.0016 Å
α	108.935 ± 0.008°
β	97.042 ± 0.009°
γ	93.092 ± 0.009°
Cell volume	759.24 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1026
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.1579
Goodness-of-fit parameter for all reflections included in the refinement	0.965
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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