Crystallography Open Database

Information card for entry 4513913

Preview

Coordinates	4513913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 N3 O2 S2
Calculated formula	C11 H13 N3 O2 S2
SMILES	S(=O)(=O)(N1CCCC1)c1cc(N)ccc1SC#N
Title of publication	High-Throughput Screening and Hit Validation of Extracellular-Related Kinase 5 (ERK5) Inhibitors.
Authors of publication	Myers, Stephanie M.; Bawn, Ruth H.; Bisset, Louise C.; Blackburn, Timothy J.; Cottyn, Betty; Molyneux, Lauren; Wong, Ai-Ching; Cano, Celine; Clegg, William; Harrington, Ross W.; Leung, Hing; Rigoreau, Laurent; Vidot, Sandrine; Golding, Bernard T.; Griffin, Roger J.; Hammonds, Tim; Newell, David R.; Hardcastle, Ian R.
Journal of publication	ACS combinatorial science
Year of publication	2016
a	7.826 ± 0.003 Å
b	9.969 ± 0.004 Å
c	16.338 ± 0.006 Å
α	90°
β	98.843 ± 0.004°
γ	90°
Cell volume	1259.5 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0643
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.6946 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
184585 (current)	2016-07-22	cif/ Adding structures of 4513913, 4513914, 4513915 via cif-deposit CGI script.	4513913.cif