Crystallography Open Database

Information card for entry 4109103

Preview

Structure parameters

Formula	C18 H28 N2 O4
Calculated formula	C18 H28 N2 O4
SMILES	CCCCNC(=O)c1c(cc(c(c1)C(=O)NCCCC)OC)OC
Title of publication	Conformational Control of Transmembrane Cl-Transport
Authors of publication	Paul V. Santacroce; Jeffery T. Davis; Mark E. Light; Philip A. Gale; José Carlos Iglesias-Sánchez; Pilar Prados; Roberto Quesada
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	1886 - 1887
a	13.611 ± 0.0011 Å
b	8.4257 ± 0.0004 Å
c	15.6598 ± 0.0012 Å
α	90°
β	98.437 ± 0.003°
γ	90°
Cell volume	1776.5 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.1433
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1399
Weighted residual factors for all reflections included in the refinement	0.1674
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	4109103.cif
178837	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/91.	4109103.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109103.cif
57855	2012-05-22	cif/ Adding structures of 4109103 via cif-deposit CGI script.	4109103.cif