Crystallography Open Database

Information card for entry 7220502

7220501 << 7220502 >> 7220503

Preview

Coordinates	7220502.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-glycyfuranocoumarin A
Formula	C21 H20 O6
Calculated formula	C21 H20 O6
SMILES	o1c2c(c(OC)cc3O[C@H](C(c23)(C)C)C)cc(c1=O)c1c(cc(O)cc1)O
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	9.3355 ± 0.0003 Å
b	9.6307 ± 0.0003 Å
c	19.5386 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1756.66 ± 0.08 Å³
Cell temperature	100.8 K
Ambient diffraction temperature	100.8 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	0.0374
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	7220502.cif