Crystallography Open Database

Information card for entry 7155281

Preview

Coordinates	7155281.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 N2 O3
Calculated formula	C20 H16 N2 O3
SMILES	O=C1C(=C(OCC)C(=O)c2c1ccn1c2cnc1C)c1ccccc1
Title of publication	Triggering apoptosis in cancer cells with an analogue of cribrostatin 6 that elevates intracellular ROS.
Authors of publication	Asby, D. J.; Radigois, M. G.; Wilson, D. C.; Cuda, F.; Chai, C. L. L.; Chen, A.; Bienemann, A. S.; Light, M. E.; Harrowven, D. C.; Tavassoli, A.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	39
Pages of publication	9322 - 9330
a	6.4411 ± 0.0005 Å
b	16.0503 ± 0.0012 Å
c	30.612 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3164.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1353
Residual factor for significantly intense reflections	0.081
Weighted residual factors for significantly intense reflections	0.162
Weighted residual factors for all reflections included in the refinement	0.1865
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation probe	x-ray
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
188281 (current)	2016-11-08	cif/ Updating files of 7155281 Original log message: Adding full bibliography for 7155281.cif.	7155281.cif
187185	2016-10-08	cif/ Updating files of 7155281 Original log message: Adding full bibliography for 7155281.cif.	7155281.cif
186590	2016-09-16	cif/ Adding structures of 7155281 via cif-deposit CGI script.	7155281.cif