Crystallography Open Database

Information card for entry 1513536

Preview

Coordinates	1513536.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Boc-gF(b-OH)-OEt
Chemical name	(3R,4S)-ethyl 4-((tert-butoxycarbonyl)amino)-3-hydroxy-5-phenylpentanoate
Formula	C18 H27 N O5
Calculated formula	C18 H27 N O5
SMILES	O(C(C)(C)C)C(=O)N[C@H]([C@H](O)CC(=O)OCC)Cc1ccccc1
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	13.863 ± 0.015 Å
b	5.14 ± 0.005 Å
c	13.888 ± 0.016 Å
α	90°
β	107.36 ± 0.02°
γ	90°
Cell volume	944.5 ± 1.8 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	0.1083
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1517
Weighted residual factors for all reflections included in the refinement	0.1791
Goodness-of-fit parameter for all reflections included in the refinement	0.924
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.	1513536.cif
104687	2014-03-11	cif/ Adding structures of 1513535, 1513536, 1513537, 1513538 via cif-deposit CGI script.	1513536.cif