Crystallography Open Database

Information card for entry 2106003

Preview

Coordinates	2106003.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)- 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b- dodecahydro-1H-picene-2-carboxylic acid
Formula	C34 H50 O7
Calculated formula	C34 H50 O7
Title of publication	Solid-state supramolecular architecture of carbenoxolone ‒ comparative studies with glycyrrhetinic and glycyrrhizic acids
Authors of publication	Tykarska, Ewa; Gdaniec, Maria
Journal of publication	Acta Crystallographica Section B
Year of publication	2015
Journal volume	71
Journal issue	1
a	7.476 ± 0.0001 Å
b	35.981 ± 0.0005 Å
c	11.359 ± 0.0002 Å
α	90°
β	90.944 ± 0.001°
γ	90°
Cell volume	3055.09 ± 0.08 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2106003.cif
130017	2015-01-22	cif/ hkl/ Adding structures of 2106003, 2106004, 2106005, 2106006 via cif-deposit CGI script.	2106003.cif