Crystallography Open Database

Information card for entry 1555043

Preview

Coordinates	1555043.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H28 O10
Calculated formula	C25 H28 O10
SMILES	O1[C@@]2(Oc3c4c(c(O)c5C(=O)C=C(OC)[C@@]6(c35)[C@H]2CC(=O)C6)C[C@@H](O)[C@@](O)(C4)C)C[C@H](O)[C@H](O)C1
Title of publication	Novel anthraquinone derivatives as inhibitors of protein tyrosine phosphatases and indoleamine 2,3-dioxygenase 1 from the deep-sea derived fungus Alternaria tenuissima DFFSCS013
Authors of publication	Pan, Dongyan; Zhang, Xuexia; Zheng, Haizhou; Zheng, Zhihui; Nong, Xuhua; Liang, Xiao; Ma, Xuan; Qi, Shuhua
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	18
Pages of publication	3252
a	11.9189 ± 0.0004 Å
b	6.5987 ± 0.0002 Å
c	26.7335 ± 0.001 Å
α	90°
β	100.124 ± 0.004°
γ	90°
Cell volume	2069.83 ± 0.12 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0909
Goodness-of-fit parameter for all reflections included in the refinement	1.0239
Diffraction radiation probe	x-ray
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
238291 (current)	2019-11-24	cif/ Adding structures of 1555043 via cif-deposit CGI script.	1555043.cif