Crystallography Open Database

Information card for entry 4112657

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Structure parameters

Formula	C18 H33 N2 O4
Calculated formula	C18 H33 N2 O4
SMILES	O=C(OC(C)(C)C)NO[C@@H](CC(=O)NC1CCCCC1)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	10.143 ± 0.002 Å
b	11.246 ± 0.002 Å
c	18.721 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2135.5 ± 0.7 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0833
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1708
Weighted residual factors for all reflections included in the refinement	0.1824
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4112657.cif
178897	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.	4112657.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112657.cif
65066	2012-09-04	cif/ Adding structures of 4112657 via cif-deposit CGI script.	4112657.cif