Crystallography Open Database

Information card for entry 1557632

Preview

Coordinates	1557632.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H27 N O7 S
Calculated formula	C25 H27 N O7 S
SMILES	s1c(N(=O)=O)ccc1C(Oc1c(OC)ccc(c1)/C=C\c1cc(OC)c(OC)c(OC)c1)(C)C
Title of publication	Bioreductively Activatable Prodrug Conjugates of Combretastatin A-1 and Combretastatin A-4 as Anticancer Agents Targeted toward Tumor-Associated Hypoxia
Authors of publication	Winn, Blake A.; Devkota, Laxman; Kuch, Bunnarack; MacDonough, Matthew T.; Strecker, Tracy E.; Wang, Yifan; Shi, Zhe; Gerberich, Jeni L.; Mondal, Deboprosad; Ramirez, Alejandro J.; Hamel, Ernest; Chaplin, David J.; Davis, Peter; Mason, Ralph P.; Trawick, Mary Lynn; Pinney, Kevin G.
Journal of publication	Journal of Natural Products
Year of publication	2020
a	8.0895 ± 0.0007 Å
b	12.0696 ± 0.001 Å
c	14.0112 ± 0.0012 Å
α	100.514 ± 0.005°
β	104.24 ± 0.005°
γ	108.18 ± 0.005°
Cell volume	1208.85 ± 0.19 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
249588 (current)	2020-03-21	cif/ Adding structures of 1557632 via cif-deposit CGI script.	1557632.cif