Crystallography Open Database

Information card for entry 4033871

Preview

Coordinates	4033871.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H40 N4 O4
Calculated formula	C38 H40 N4 O4
SMILES	O=C1N(Cc2ccccc2)CC(=O)N(CC(=O)N(CC(=O)N(C1)[C@H](c1ccccc1)C)Cc1ccccc1)[C@H](c1ccccc1)C
Title of publication	Reverse Turn and Loop Secondary Structures in Stereodefined Cyclic Peptoid Scaffolds.
Authors of publication	D'Amato, Assunta; Pierri, Giovanni; Tedesco, Consiglia; Della Sala, Giorgio; Izzo, Irene; Costabile, Chiara; De Riccardis, Francesco
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	17
Pages of publication	10911 - 10928
a	8.9528 ± 0.0011 Å
b	11.419 ± 0.003 Å
c	15.863 ± 0.002 Å
α	90°
β	93.945 ± 0.012°
γ	90°
Cell volume	1617.9 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
222446 (current)	2019-11-04	cif/ Adding structures of 4033869, 4033870, 4033871, 4033872, 4033873 via cif-deposit CGI script.	4033871.cif