Crystallography Open Database

Information card for entry 4111201

Preview

Coordinates	4111201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 N4 O5 S
Calculated formula	C15 H16 N4 O5 S
SMILES	S(=O)(=O)(c1ccc(N(C(=O)N(c2ccccc2)C)C)c(c1)N(=O)=O)N
Title of publication	Design, Synthesis, and Computational Studies of Inhibitors of Bcl-XL
Authors of publication	Cheol-Min Park; Tetsuro Oie; Andrew M. Petros; Haichao Zhang; Paul M. Nimmer; Rodger F. Henry; Steven W. Elmore
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	16206 - 16212
a	13.76 ± 0.006 Å
b	14.269 ± 0.006 Å
c	16.488 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3237 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.045
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4111201.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111201.cif
60726	2012-06-18	cif/ Adding structures of 4111201 via cif-deposit CGI script.	4111201.cif