Crystallography Open Database

Information card for entry 4111202

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Structure parameters

Formula	C14 H14 N4 O5 S
Calculated formula	C14 H14 N4 O5 S
SMILES	S(=O)(=O)(c1ccc(N(C)C(=O)Nc2ccccc2)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	8.455 ± 0.009 Å
b	17.191 ± 0.018 Å
c	10.498 ± 0.011 Å
α	90°
β	101.633 ± 0.018°
γ	90°
Cell volume	1495 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0821
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1361
Weighted residual factors for all reflections included in the refinement	0.1438
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4111202.cif
178883	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/12.	4111202.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111202.cif
60727	2012-06-18	cif/ Adding structures of 4111202 via cif-deposit CGI script.	4111202.cif