Crystallography Open Database

Information card for entry 4119374

4119373 << 4119374 >> 4119375

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Structure parameters

Formula	C21 H23 F3 N2 O3
Calculated formula	C21 H23 F3 N2 O3
SMILES	N1(CCOCC1)C(=O)CCN(C(=O)C(F)(F)F)[C@@H](C)c1cccc2ccccc12
Title of publication	Cis-Trans Amide Bond Rotamers in β-Peptoids and Peptoids: Evaluation of Stereoelectronic Effects in Backbone and Side Chains
Authors of publication	Jonas S. Laursen; Jens Engel-Andreasen; Peter Fristrup; Pernille Harris; Christian A. Olsen
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	2835 - 2844
a	11.3472 ± 0.0003 Å
b	16.1304 ± 0.0005 Å
c	11.5066 ± 0.0003 Å
α	90°
β	110.156 ± 0.0006°
γ	90°
Cell volume	1977.13 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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