Crystallography Open Database

Information card for entry 4117067

Preview

Coordinates	4117067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34.73 H47.47 N4 O6.87 S
Calculated formula	C34.736 H47.472 N4 O6.868 S
Title of publication	Antiparallel Sheet Formation in β-Peptide Foldamers: Effects of β-Amino Acid Substitution on Conformational Preference1
Authors of publication	Susanne Krauthäuser; Laurie A. Christianson; Douglas R. Powell; Samuel H. Gellman
Journal of publication	Journal of the American Chemical Society
Year of publication	1997
Journal volume	119
Pages of publication	11719 - 11720
a	7.6495 ± 0.0003 Å
b	18.7062 ± 0.0002 Å
c	24.6703 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3530.15 ± 0.16 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
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	0.1294
Residual factor for significantly intense reflections	0.067
Weighted residual factors for all reflections	0.1789
Weighted residual factors for significantly intense reflections	0.1466
Goodness-of-fit parameter for all reflections	1.034
Goodness-of-fit parameter for significantly intense reflections	1.153
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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