Crystallography Open Database

Information card for entry 4028041

Preview

Coordinates	4028041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H51 N5 O8
Calculated formula	C27 H51 N5 O8
SMILES	O=C(N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)OC(C)(C)C)C.O
Title of publication	Left-Handed Helical Preference in an Achiral Peptide Chain Is Induced by an l-Amino Acid in an N-Terminal Type II β-Turn
Authors of publication	Matteo De Poli; Marta De Zotti; James Raftery; Juan A. Aguilar; Gareth A. Morris; Jonathan Clayden
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2248 - 2255
a	9.254 ± 0.0014 Å
b	17.036 ± 0.003 Å
c	10.3534 ± 0.0016 Å
α	90°
β	94.202 ± 0.003°
γ	90°
Cell volume	1627.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
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	0.0727
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.0694
Goodness-of-fit parameter for all reflections included in the refinement	0.831
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4028041.cif
94092	2014-01-21	cif/ Adding structures of 4028041 via cif-deposit CGI script.	4028041.cif