Crystallography Open Database

Information card for entry 1564322

Preview

Coordinates	1564322.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	hybrid Foldamer-peptide macrocycle
Formula	C54.26 H54 Ca0.75 N14 O39.41 S3
Calculated formula	C55 H57 Ca N14 O22 S3
SMILES	S1CC(=O)NCc2nc(C(=O)Nc3c4nc(C(=O)NCc5nc(ccc5)C(=O)Nc5c6nc(C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=[O][Ca]([OH2])([OH2])([OH2])([OH2])[OH2])N[C@@H](C(=O)NCC(=O)O)C1)CCCCN)CC(C)C)cc(S(=O)(=O)[O-])c6ccc5)cc(S(=O)(=O)[O-])c4ccc3)ccc2
Title of publication	Conformational interplay in hybrid peptide‒helical aromatic foldamer macrocycles
Authors of publication	Dengler, Sebastian; Mandal, Pradeep K.; Allmendinger, Lars; Douat, Céline; Huc, Ivan
Journal of publication	Chemical Science
Year of publication	2021
a	17.90824 ± 0.00009 Å
b	17.90824 ± 0.00009 Å
c	46.5216 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	12920.8 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.126
Residual factor for significantly intense reflections	0.1215
Weighted residual factors for significantly intense reflections	0.3408
Weighted residual factors for all reflections included in the refinement	0.3576
Goodness-of-fit parameter for all reflections included in the refinement	1.714
Diffraction radiation wavelength	0.8 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267947 (current)	2021-08-05	cif/ Adding structures of 1564321, 1564322, 1564323 via cif-deposit CGI script.	1564322.cif