Crystallography Open Database

Information card for entry 1515375

Preview

Coordinates	1515375.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H22 N2 O S
Calculated formula	C15 H22 N2 O S
SMILES	CCCCCCNC(=S)Nc1ccc(cc1)C(=O)C
Title of publication	Towards predictable transmembrane transport: QSAR analysis of anion binding and transport
Authors of publication	Busschaert, Nathalie; Bradberry, Samuel J.; Wenzel, Marco; Haynes, Cally J. E.; Hiscock, Jennifer R.; Kirby, Isabelle L.; Karagiannidis, Louise E.; Moore, Stephen J.; Wells, Neil J.; Herniman, Julie; Langley, G. John; Horton, Peter N.; Light, Mark E.; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Frey, Jeremy G.; Gale, Philip A.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	8
Pages of publication	3036
a	7.756 ± 0.006 Å
b	10.12 ± 0.007 Å
c	37.38 ± 0.03 Å
α	90°
β	90°
γ	90°
Cell volume	2934 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1142
Residual factor for significantly intense reflections	0.097
Weighted residual factors for significantly intense reflections	0.2373
Weighted residual factors for all reflections included in the refinement	0.2504
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515375.cif
111329	2014-04-21	cif/ Adding structures of 1515360, 1515361, 1515362, 1515363, 1515364, 1515365, 1515366, 1515367, 1515368, 1515369, 1515370, 1515371, 1515372, 1515373, 1515374, 1515375 via cif-deposit CGI script.	1515375.cif