Crystallography Open Database

Information card for entry 4112655

Preview

Coordinates	4112655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H26 N2 O3
Calculated formula	C14 H26 N2 O3
SMILES	O=C(NC1CCCCC1)C[C@H](ONC(=O)C(C)C)C
Title of publication	Effect of Side Chains on Turns and Helices in Peptides of β3-Aminoxy Acids
Authors of publication	Dan Yang; Yu-Hui Zhang; Bing Li; Dan-Wei Zhang; Jenny Chun-Yu Chan; Nian-Yong Zhu; Shi-Wei Luo; Yun-Dong Wu
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	6956 - 6966
a	11.469 ± 0.002 Å
b	4.831 ± 0.001 Å
c	14.575 ± 0.003 Å
α	90°
β	93.67 ± 0.03°
γ	90°
Cell volume	805.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0477
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178897 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/26.	4112655.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112655.cif
65064	2012-09-04	cif/ Adding structures of 4112655 via cif-deposit CGI script.	4112655.cif