Crystallography Open Database

Information card for entry 4033869

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Structure parameters

Formula	C30 H31 N3 O3
Calculated formula	C30 H31 N3 O3
SMILES	O=C1CN(C2=C1N(C(=O)[C@H](O)N2[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1
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	12.8492 ± 0.0007 Å
b	23.7824 ± 0.0012 Å
c	8.4063 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2568.8 ± 0.2 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299.15 K
Number of distinct elements	4
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	0.0564
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1439
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4033869.cif
222446	2019-11-04	cif/ Adding structures of 4033869, 4033870, 4033871, 4033872, 4033873 via cif-deposit CGI script.	4033869.cif