Crystallography Open Database

Information card for entry 1513537

Preview

Coordinates	1513537.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Boc-U-(S,S)-Phe-U-(S,S)-Phe-OET
Formula	C37 H57 N4 O10.5
Calculated formula	C37 H54 N4 O10.5
SMILES	O=C(NC(C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)OCC)(C)C)C[C@H](O)[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)(C)C)Cc1ccccc1.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	13.6287 ± 0.0014 Å
b	10.3904 ± 0.001 Å
c	29.171 ± 0.003 Å
α	90°
β	102.281 ± 0.003°
γ	90°
Cell volume	4036.3 ± 0.7 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	3
Hermann-Mauguin space group symbol	P 1 2 1
Hall space group symbol	P 2y
Residual factor for all reflections	0.1931
Residual factor for significantly intense reflections	0.0881
Weighted residual factors for significantly intense reflections	0.1911
Weighted residual factors for all reflections included in the refinement	0.2405
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	1513537.cif
108723	2014-04-03	cif/1 Fixing formula and Z values	1513537.cif
104687	2014-03-11	cif/ Adding structures of 1513535, 1513536, 1513537, 1513538 via cif-deposit CGI script.	1513537.cif