Crystallography Open Database

Information card for entry 1563992

Preview

Coordinates	1563992.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H38 N2 O9
Calculated formula	C28 H38 N2 O9
SMILES	O(C(=O)N)[C@@H]1/C(=C/[C@H]([C@H](O)[C@H](OC)C[C@H](CC2=C(O)C(=O)C=C(NC(=O)/C(=C/C=C\[C@H]1OC)C)C2=O)C)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	13.919 ± 0.0002 Å
b	7.7504 ± 0.0001 Å
c	18.629 ± 0.0002 Å
α	90°
β	92.981 ± 0.001°
γ	90°
Cell volume	2006.94 ± 0.04 Å³
Cell temperature	99.9 ± 1 K
Ambient diffraction temperature	99.9 ± 1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
267307 (current)	2021-07-07	cif/ Adding structures of 1563992 via cif-deposit CGI script.	1563992.cif