Crystallography Open Database

Information card for entry 4507551

Preview

Coordinates	4507551.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	diammonium glicyrrhizinate 3.0 DMF 2.0 water solvate
Chemical name	3beta-[O-beta-D-glucopyranuronosyl- beta-D-glucopyranuronosyloxy]-ll-oxo- (18betaH)-olean-12-en-30beta-oic diammonium salt water/DMF solvate
Formula	C51 H93 N5 O21
Calculated formula	C51 H92.68 N5 O21
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	9.855 ± 0.0004 Å
b	11.2823 ± 0.0003 Å
c	52.659 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5855 ± 0.4 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	0.0607
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1727
Weighted residual factors for all reflections included in the refinement	0.1743
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	4507551.cif
85558	2013-05-07	cif/ Adding structures of 4507548, 4507549, 4507550, 4507551, 4507552, 4507553 via cif-deposit CGI script.	4507551.cif