Crystallography Open Database

Information card for entry 1534101

Preview

Coordinates	1534101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H29 F N2 O5
Calculated formula	C24 H29 F N2 O5
SMILES	c1(ccccc1)[C@H]([C@@H](C(=O)OC)c1c(cccc1)F)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
Title of publication	Dipeptide Nanotubes Containing Unnatural Fluorine-Substituted β(2,3)-Diarylamino Acid and l-Alanine as Candidates for Biomedical Applications.
Authors of publication	Bonetti, Andrea; Pellegrino, Sara; Das, Priyadip; Yuran, Sivan; Bucci, Raffaella; Ferri, Nicola; Meneghetti, Fiorella; Castellano, Carlo; Reches, Meital; Gelmi, Maria Luisa
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	18
Pages of publication	4468 - 4471
a	31.82 ± 0.005 Å
b	31.82 ± 0.005 Å
c	6.203 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	5439.2 ± 1.6 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0712
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1434
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1534101.cif
160455	2015-10-06	cif/ Adding structures of 1534101 via cif-deposit CGI script.	1534101.cif