Crystallography Open Database

Information card for entry 1545166

Preview

Coordinates	1545166.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H57 F7 N3 O12 P
Calculated formula	C41 H57 F7 N3 O12 P
SMILES	Fc1ccc(C(=O)NCCOCC[NH2+]CC(=O)N[C@H](C(=O)OC)Cc2ccccc2)cc1.O1CCOCCOCCOCCOCCOc2c(OCC1)cccc2.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Synthesis and stabilities of peptide-based [1]rotaxanes: molecular grafting onto lasso peptide scaffolds
Authors of publication	Saito, Fumito; Bode, Jeffrey W.
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	4
Pages of publication	2878
a	9.9986 ± 0.0015 Å
b	18.897 ± 0.003 Å
c	12.05 ± 0.0019 Å
α	90°
β	91.502 ± 0.006°
γ	90°
Cell volume	2276 ± 0.6 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0686
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation probe	x-ray
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
195002 (current)	2017-04-05	cif/ Updating files of 1545166 Original log message: Adding full bibliography for 1545166.cif.	1545166.cif
190998	2017-01-27	cif/ Adding structures of 1545166 via cif-deposit CGI script.	1545166.cif