Crystallography Open Database

Information card for entry 2019243

2019242 << 2019243 >> 2019244

Preview

Coordinates	2019243.cif
Original IUCr paper	HTML

Structure parameters

Common name	glabridin
Chemical name	4-[(3<i>R</i>)-8,8-Dimethyl-3,4-dihydro-2<i>H</i>-pyrano[2,3-<i>f</i>]chromen-3-yl]benzene-1,3-diol
Formula	C20 H20 O4
Calculated formula	C20 H20 O4
SMILES	Oc1ccc(c(c1)O)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C
Title of publication	Absolute configuration of naturally occurring glabridin
Authors of publication	Simmler, Charlotte; Fronczek, Frank R.; Pauli, Guido F.; Santarsiero, Bernard D.
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	1212 - 1216
a	6.3744 ± 0.001 Å
b	11.961 ± 0.002 Å
c	21.041 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1604.3 ± 0.4 Å³
Cell temperature	92 ± 2 K
Ambient diffraction temperature	92 ± 2 K
Number of distinct elements	3
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	0.0282
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0599
Weighted residual factors for all reflections included in the refinement	0.0614
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176760 (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 2/01.	2019243.cif
91177	2013-12-09	cif/ Adding structures of 2019243 via cif-deposit CGI script.	2019243.cif