Crystallography Open Database

Information card for entry 2311845

Preview

Coordinates	2311845.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5-(4-Hydroxy-3,5-dimethoxybenzyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
Formula	C15 H18 O7
Calculated formula	C15 H18 O7
SMILES	O=C1OC(OC(=O)C1Cc1cc(OC)c(O)c(OC)c1)(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	22.9942 ± 0.0005 Å
b	10.184 ± 0.0002 Å
c	26.9904 ± 0.0007 Å
α	90°
β	112.125 ± 0.001°
γ	90°
Cell volume	5855 ± 0.2 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	3
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	0.1458
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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.	2311845.cif