Crystallography Open Database

Information card for entry 4109701

Preview

Coordinates	4109701.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H28 N4 O5
Calculated formula	C24 H28 N4 O5
SMILES	O=C(N1CCCCC1)CN(C(=O)C)C(Cc1ccccc1)C(=O)Nc1ccc(N(=O)=O)cc1
Title of publication	Local and Tunable n\ρightarrowπ* Interactions Regulate Amide Isomerism in the Peptoid Backbone
Authors of publication	Benjamin C. Gorske; Brent L. Bastian; Grant D. Geske; Helen E. Blackwell
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	8928 - 8929
a	19.352 ± 0.003 Å
b	9.5462 ± 0.0016 Å
c	25.387 ± 0.004 Å
α	90°
β	90.593 ± 0.002°
γ	90°
Cell volume	4689.7 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4109701.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109701.cif
58478	2012-05-28	cif/ Adding structures of 4109701 via cif-deposit CGI script.	4109701.cif