Crystallography Open Database

Information card for entry 4028042

Preview

Coordinates	4028042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H43 N5 O7
Calculated formula	C24 H43 N5 O7
SMILES	CC(=O)N[C@](C(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)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	11.926 ± 0.002 Å
b	8.7132 ± 0.0017 Å
c	13.814 ± 0.003 Å
α	90°
β	94.826 ± 0.004°
γ	90°
Cell volume	1430.4 ± 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	0.0914
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
178459 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80.	4028042.cif
94093	2014-01-21	cif/ Adding structures of 4028042 via cif-deposit CGI script.	4028042.cif