Crystallography Open Database

Information card for entry 1513538

Preview

Coordinates	1513538.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tetra hybrid peptide
Chemical name	Boc-U-(R,S)F-U-(R,S)F-OEt
Formula	C38 H60 N4 O13
Calculated formula	C38 H60 N4 O13
SMILES	O(C(C)(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CC(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CC(=O)OCC.OC.O.O.O
Title of publication	Exploring β-hydroxy γ-amino acids (statines) in the design of hybrid peptide foldamers.
Authors of publication	Bandyopadhyay, Anupam; Malik, Ankita; Kumar, Mothukuri Ganesh; Gopi, Hosahudya N.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	1
Pages of publication	294 - 297
a	10.544 ± 0.0008 Å
b	9.6062 ± 0.0008 Å
c	21.5794 ± 0.0016 Å
α	90°
β	100.859 ± 0.002°
γ	90°
Cell volume	2146.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Ambient diffracton pressure	101.325 kPa
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1503
Weighted residual factors for all reflections included in the refinement	0.1583
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513538.cif
104687	2014-03-11	cif/ Adding structures of 1513535, 1513536, 1513537, 1513538 via cif-deposit CGI script.	1513538.cif