Crystallography Open Database

Information card for entry 1563993

Preview

Coordinates	1563993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H40 N2 O9
Calculated formula	C29 H40 N2 O9
SMILES	O(C(=O)N)[C@H]1/C(=C/[C@@H]([C@@H](O)[C@@H](OC)C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)/C(=C/C=C\[C@@H]1OC)C)C2=O)C)C
Title of publication	Cyclopentenone-Containing Tetrahydroquinoline and Geldanamycin Alkaloids from Streptomyces malaysiensis as Potential Anti-Androgens against Prostate Cancer Cells
Authors of publication	Xie, Yuhui; Guo, Lang; Huang, Jie; Huang, Xiaolong; Cong, Ziwen; Liu, Qianqian; Wang, Qianshu; Pang, Xiaoyan; Xiang, Songtao; Zhou, Xuefeng; Liu, Yonghong; Wang, Junjian; Wang, Junfeng
Journal of publication	Journal of Natural Products
Year of publication	2021
a	7.742 ± 0.00009 Å
b	18.7784 ± 0.0002 Å
c	20.7717 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3019.84 ± 0.06 Å³
Cell temperature	105 ± 7 K
Ambient diffraction temperature	105 ± 7 K
Number of distinct elements	4
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	0.0641
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1403
Weighted residual factors for all reflections included in the refinement	0.1428
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
267308 (current)	2021-07-07	cif/ Adding structures of 1563993 via cif-deposit CGI script.	1563993.cif