Crystallography Open Database

Information card for entry 7220501

7220500 << 7220501 >> 7220502

Preview

Coordinates	7220501.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(R)-glycyfuranocoumarin A
Formula	C21 H20 O6
Calculated formula	C21 H20 O6
SMILES	o1c(=O)c(cc2c(OC)cc3O[C@@H](C(c3c12)(C)C)C)c1c(O)cc(O)cc1
Title of publication	Enantiomeric 3-arylcoumarins and 2-arylcoumarones from the roots of Glycyrrhiza uralensis as protein tyrosine phosphatase 1B (PTP1B) inhibitors
Authors of publication	Ji, Shuai; Qiao, Xue; Li, Zi-wei; Wang, Yong-rui; Yu, Si-wang; Liang, Wen-fei; Lin, Xiong-hao; Ye, Min
Journal of publication	RSC Adv.
Year of publication	2015
Journal volume	5
Journal issue	56
Pages of publication	45258
a	9.3372 ± 0.0005 Å
b	9.6286 ± 0.0003 Å
c	19.5494 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1757.57 ± 0.12 Å³
Cell temperature	104.3 K
Ambient diffraction temperature	104.3 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	0.0352
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
137032 (current)	2015-05-20	cif/ Adding structures of 7220501, 7220502, 7220503 via cif-deposit CGI script.	7220501.cif