Crystallography Open Database

Information card for entry 4037803

Preview

Coordinates	4037803.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H91 N5 O9
Calculated formula	C48 H91 N5 O9
SMILES	O(C(C)(C)C)C(=O)CN(C(=O)CN(C(=O)CN(C(=O)CN(C(=O)CN([C@H](C(C)(C)C)C)C(=O)C)[C@@H](C)C(C)(C)C)C(C)(C)C)[C@@H](C)C(C)(C)C)[C@@H](C)C(C)(C)C.O=C(OCC)C
Title of publication	Strengthening Peptoid Helicity through Sequence Site-Specific Positioning of Amide Cis-Inducing <i>Nt</i>Bu monomers.
Authors of publication	Rzeigui, Maha; Traikia, Mounir; Jouffret, Laurent; Kriznik, Alexandre; Khiari, Jameleddine; Roy, Olivier; Taillefumier, Claude
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	13.584 ± 0.003 Å
b	16.196 ± 0.004 Å
c	24.572 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	5406 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.18
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.139
Weighted residual factors for all reflections included in the refinement	0.1808
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
246785 (current)	2020-01-14	cif/ Adding structures of 4037802, 4037803 via cif-deposit CGI script.	4037803.cif