Crystallography Open Database

Information card for entry 4513915

Preview

Coordinates	4513915.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H13 N3 O2 S2
Calculated formula	C10 H13 N3 O2 S2
SMILES	s1c(nc2c1cc(S(=O)(=O)NCCC)cc2)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	14.3612 ± 0.0003 Å
b	9.07325 ± 0.00014 Å
c	18.9809 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2473.26 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0764
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
184585 (current)	2016-07-22	cif/ Adding structures of 4513913, 4513914, 4513915 via cif-deposit CGI script.	4513915.cif