Crystallography Open Database

Information card for entry 4111204

Preview

Structure parameters

Formula	C14 H14 N4 O5 S
Calculated formula	C14 H12 N4 O5 S
SMILES	S(=O)(=O)(N)c1cc(N(=O)=O)c(NC(=O)N(C)c2ccccc2)cc1
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	15.722 ± 0.001 Å
b	13.153 ± 0.0008 Å
c	8.0242 ± 0.0005 Å
α	90°
β	95.403 ± 0.004°
γ	90°
Cell volume	1651.96 ± 0.18 Å³
Ambient diffraction temperature	295 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor R(I) for significantly intense reflections	0.053
Goodness-of-fit parameter for all reflections	1.3
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	4111204.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.	4111204.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111204.cif
60729	2012-06-18	cif/ Adding structures of 4111204 via cif-deposit CGI script.	4111204.cif