Crystallography Open Database

Information card for entry 2311844

Preview

Coordinates	2311844.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2,2-Dimethyl-5-(2,4,6-trimethoxybenzyl)-1,3-dioxane-4,6-dione
Formula	C16 H20 O7
Calculated formula	C16 H20 O7
SMILES	O1C(=O)C(C(=O)OC1(C)C)Cc1c(OC)cc(OC)cc1OC
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	9.8128 ± 0.0002 Å
b	10.0235 ± 0.0002 Å
c	30.4669 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2996.68 ± 0.1 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	3
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	0.0689
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
246134 (current)	2019-12-26	cif/ Adding structures of 2311843, 2311844, 2311845 via cif-deposit CGI script.	2311844.cif