Crystallography Open Database

Information card for entry 2311843

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Structure parameters

Chemical name	5-[4-(Diethylamino)benzyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
Formula	C17 H23 N O4
Calculated formula	C17 H23 N O4
SMILES	O=C1OC(OC([O-])=C1Cc1ccc([NH+](CC)CC)cc1)(C)C
Title of publication	Zwitterionic and free forms of arylmethyl Meldrum's acids.
Authors of publication	Mierina, Inese; Mishnev, Anatoly; Jure, Mara
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2015
Journal volume	71
Journal issue	Pt 9
Pages of publication	752 - 758
a	15.0721 ± 0.0004 Å
b	11.3109 ± 0.0003 Å
c	19.4443 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3314.85 ± 0.14 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 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	0.0788
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311843.cif
246134	2019-12-26	cif/ Adding structures of 2311843, 2311844, 2311845 via cif-deposit CGI script.	2311843.cif