Crystallography Open Database

Information card for entry 1553261

Preview

Coordinates	1553261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H32 N2 O4
Calculated formula	C27 H32 N2 O4
SMILES	O1c2c(OC1)cc1c(c2)ccc2c1N(Cc1cc(OC)c(OC)cc21)CCCN(CC)CC
Title of publication	Discovery, Synthesis, and Evaluation of Oxynitidine Derivatives as Dual Inhibitors of DNA Topoisomerase IB (TOP1) and Tyrosyl-DNA Phosphodiesterase 1 (TDP1), and Potential Antitumor Agents.
Authors of publication	Zhang, Xiao-Ru; Wang, Hao-Wen; Tang, Wen-Lin; Zhang, Yu; Yang, Hui; Hu, De-Xuan; Ravji, Azhar; Marchand, Christophe; Kiselev, Evgeny; Ofori-Atta, Kwabena; Agama, Keli; Pommier, Yves; An, Lin-Kun
Journal of publication	Journal of medicinal chemistry
Year of publication	2018
Journal volume	61
Journal issue	22
Pages of publication	9908 - 9930
a	9.41991 ± 0.00012 Å
b	10.1144 ± 0.00012 Å
c	23.7285 ± 0.0004 Å
α	90°
β	91.6653 ± 0.0013°
γ	90°
Cell volume	2259.82 ± 0.05 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
234021 (current)	2019-11-23	cif/ Adding structures of 1553261 via cif-deposit CGI script.	1553261.cif