Crystallography Open Database

Information card for entry 4119375

4119374 << 4119375 >> 4119376

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Structure parameters

Formula	C21 H26 N2 O S
Calculated formula	C21 H26 N2 O S
SMILES	S=C(N([C@H](c1c2ccccc2ccc1)C)CC(=O)N1CCCCC1)C
Title of publication	Cis-Trans Amide Bond Rotamers in β-Peptoids and Peptoids: Evaluation of Stereoelectronic Effects in Backbone and Side Chains
Authors of publication	Jonas S. Laursen; Jens Engel-Andreasen; Peter Fristrup; Pernille Harris; Christian A. Olsen
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	2835 - 2844
a	10.162 ± 0.002 Å
b	10.857 ± 0.002 Å
c	17.358 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1915.1 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1391
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119375.cif
178964	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 4/11/93.	4119375.cif
103526	2014-03-05	cif/ Adding structures of 4119375 via cif-deposit CGI script.	4119375.cif