Crystallography Open Database

Information card for entry 4111203

Preview

Coordinates	4111203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 N4 O5 S
Calculated formula	C14 H14 N4 O5 S
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	15.677 ± 0.005 Å
b	13.127 ± 0.004 Å
c	8.019 ± 0.002 Å
α	90°
β	95.39 ± 0.006°
γ	90°
Cell volume	1642.9 ± 0.8 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2482
Residual factor for significantly intense reflections	0.0858
Weighted residual factors for significantly intense reflections	0.1546
Weighted residual factors for all reflections included in the refinement	0.2351
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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
178883 (current)	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.	4111203.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111203.cif
60728	2012-06-18	cif/ Adding structures of 4111203 via cif-deposit CGI script.	4111203.cif