Crystallography Open Database

Information card for entry 2008312

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Structure parameters

Common name	2-(Diethylaminomethyl)phenol Nitrate
Chemical name	diethyl(2-hydroxybenzyl)ammonium nitrate
Formula	C11 H18 N2 O4
Calculated formula	C11 H18 N2 O4
SMILES	Oc1c(cccc1)C[NH+](CC)CC.O=N(=O)[O-]
Title of publication	Nitrate salt of protonated 2-(diethylaminomethyl)phenol
Authors of publication	Bouayad, Abdelouahed; Dartiguenave, Michèle; Lamandé, Lydia; El Ghadraoui, El Houssine; Beauchamp, André L.
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	4
Pages of publication	681 - 683
a	10.009 ± 0.0013 Å
b	15.472 ± 0.002 Å
c	16.216 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2511.2 ± 0.6 Å³
Cell temperature	160 ± 3 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.039
Weighted residual factors for all reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections	1.042
Goodness-of-fit parameter for all reflections included in the refinement	1.209
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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