Crystallography Open Database

Information card for entry 4035868

Preview

Coordinates	4035868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H28 N2 O4
Calculated formula	C19 H28 N2 O4
SMILES	O(CC)C(=O)CN(C(=O)CCN(c1ccccc1)C(=O)C)C(C)(C)C
Title of publication	Exploring the Conformation of Mixed Cis- Trans α,β-Oligopeptoids: A Joint Experimental and Computational Study.
Authors of publication	Dumonteil, Geoffrey; Bhattacharjee, Nicholus; Angelici, Gaetano; Roy, Olivier; Faure, Sophie; Jouffret, Laurent; Jolibois, Franck; Perrin, Lionel; Taillefumier, Claude
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	12
Pages of publication	6382 - 6396
a	18.322 ± 0.012 Å
b	5.73 ± 0.004 Å
c	19.274 ± 0.013 Å
α	90°
β	108.83 ± 0.017°
γ	90°
Cell volume	1915 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.181
Residual factor for significantly intense reflections	0.0978
Weighted residual factors for significantly intense reflections	0.2205
Weighted residual factors for all reflections included in the refinement	0.2674
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
227280 (current)	2019-11-11	cif/ Adding structures of 4035868 via cif-deposit CGI script.	4035868.cif