Crystallography Open Database

Information card for entry 4131605

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Structure parameters

Formula	C46 H87 N5 O7
Calculated formula	C46 H87 N5 O7
SMILES	O(C(=O)CN(C(=O)CN(C(=O)CN([C@H](C(C)(C)C)C)C(=O)CN(C(=O)CN(C(=O)C)[C@H](C(C)(C)C)C)[C@H](C(C)(C)C)C)[C@H](C(C)(C)C)C)[C@H](C(C)(C)C)C)C(C)(C)C
Title of publication	Homogeneous and Robust Polyproline Type I Helices from Peptoids with Nonaromatic α-Chiral Side Chains.
Authors of publication	Roy, Olivier; Dumonteil, Geoffrey; Faure, Sophie; Jouffret, Laurent; Kriznik, Alexandre; Taillefumier, Claude
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	38
Pages of publication	13533 - 13540
a	12.501 ± 0.0012 Å
b	17.5618 ± 0.0016 Å
c	24.024 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5274.2 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0619
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4131605.cif
241783	2019-11-25	cif/ Adding structures of 4131605 via cif-deposit CGI script.	4131605.cif