Crystallography Open Database

Information card for entry 4038684

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Coordinates	4038684.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 Cl N
Calculated formula	C13 H14 Cl N
Title of publication	Increasing the Functional Group Diversity in Helical β-Peptoids: Achievement of Solvent- and pH-Dependent Folding
Authors of publication	Wellhöfer, Isabelle; Beck, Janina; Frydenvang, Karla; Bräse, Stefan; Olsen, Christian A.
Journal of publication	The Journal of Organic Chemistry
Year of publication	2020
a	10.2971 ± 0.0004 Å
b	5.3701 ± 0.0002 Å
c	10.6919 ± 0.0004 Å
α	90°
β	94.959 ± 0.002°
γ	90°
Cell volume	589.01 ± 0.04 Å³
Cell temperature	122 ± 2 K
Ambient diffraction temperature	122 ± 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	0.0399
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0778
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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