Crystallography Open Database

Information card for entry 4033872

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Structure parameters

Formula	C60 H66 N6 O6
Calculated formula	C60 H66 N6 O6
SMILES	C1C(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N1[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[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	10.962 ± 0.004 Å
b	19.047 ± 0.005 Å
c	12.85 ± 0.004 Å
α	90°
β	97.523 ± 0.017°
γ	90°
Cell volume	2659.9 ± 1.5 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	0.0371
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	4033872.cif
222446	2019-11-04	cif/ Adding structures of 4033869, 4033870, 4033871, 4033872, 4033873 via cif-deposit CGI script.	4033872.cif