Crystallography Open Database

Information card for entry 4507550

Preview

Coordinates	4507550.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	monocaesium glicyrrhizinate 3.79 propionic acid 3.21 water solvate
Chemical name	3beta-[O-beta-D-glucopyranuronosyl- beta-D-glucopyranuronosyloxy]-ll-oxo- (18betaH)-olean-12-en-30beta-oic monocaesium salt water/acetic acid solvate
Formula	C53.38 H90.16 Cs O26.79
Calculated formula	C53.379 H89.758 Cs O26.793
Title of publication	Toward Better Understanding of Isomorphism of Glycyrrhizic Acid and Its Mono- and Dibasic Salts
Authors of publication	Tykarska, Ewa; Gdaniec, Maria
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	3
Pages of publication	1301
a	10.673 ± 0.0002 Å
b	11.1804 ± 0.0002 Å
c	51.5673 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	6153.4 ± 0.2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179611 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/75.	4507550.cif
85558	2013-05-07	cif/ Adding structures of 4507548, 4507549, 4507550, 4507551, 4507552, 4507553 via cif-deposit CGI script.	4507550.cif