Crystallography Open Database

Information card for entry 7054573

Preview

Coordinates	7054573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H40 F4 N4 O7
Calculated formula	C32 H40 F4 N4 O7
SMILES	F[C@]1(C(=O)N[C@@H]2[C@](F)(C(=O)N[C@@H]3[C@](F)(C(=O)OCc4ccccc4)CC3)CC2)[C@@H](NC(=O)[C@@]2(F)[C@@H](NC(=O)OC(C)(C)C)CC2)CC1
Title of publication	Conformational preferences in the β-peptide oligomers of cis-2-amino-1-fluorocyclobutane-1-carboxylic acid
Authors of publication	Hassoun, Ammar; Grison, Claire M.; Guillot, Régis; Boddaert, Thomas; Aitken, David J.
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	5
Pages of publication	3270
a	5.35 ± 0.0009 Å
b	20.2 ± 0.003 Å
c	29.927 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3234.2 ± 0.8 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
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	0.1212
Residual factor for significantly intense reflections	0.0682
Weighted residual factors for significantly intense reflections	0.1483
Weighted residual factors for all reflections included in the refinement	0.1709
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180099 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/45.	7054573.cif
138808	2015-06-07	cif/ Updating files of 7054572, 7054573 Original log message: Adding full bibliography for 7054572--7054573.cif.	7054573.cif
128037	2014-12-02	cif/ Adding structures of 7054572, 7054573 via cif-deposit CGI script.	7054573.cif