Crystallography Open Database

Information card for entry 4112660

Preview

Coordinates	4112660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H33 N3 O5
Calculated formula	C18 H33 N3 O5
SMILES	O=C(NC1CCCCC1)C[C@H](ONC(=O)C[C@H](ONC(=O)C(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	4.846 ± 0.001 Å
b	5.949 ± 0.0012 Å
c	19.861 ± 0.004 Å
α	85 ± 0.03°
β	88.23 ± 0.03°
γ	68.31 ± 0.03°
Cell volume	530 ± 0.2 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1245
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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