Crystallography Open Database

Information card for entry 1553249

Preview

Coordinates	1553249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 O5
Calculated formula	C21 H24 O5
SMILES	O[C@H]1/C(c2ccc(OC)cc2CC1)=C/c1cc(OC)c(OC)c(OC)c1
Title of publication	Quantum chemistry calculation-aided structural optimization of combretastatin A-4-like tubulin polymerization inhibitors: improved stability and biological activity.
Authors of publication	Jiang, Junhang; Zheng, Canhui; Zhu, Kongkai; Liu, Jia; Sun, Nannan; Wang, Chongqing; Jiang, Hualiang; Zhu, Ju; Luo, Cheng; Zhou, Youjun
Journal of publication	Journal of medicinal chemistry
Year of publication	2015
Journal volume	58
Journal issue	5
Pages of publication	2538 - 2546
a	4.9653 ± 0.0001 Å
b	10.6228 ± 0.0002 Å
c	34.2129 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1804.57 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.0462
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1163
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234006 (current)	2019-11-23	cif/ Adding structures of 1553249 via cif-deposit CGI script.	1553249.cif