Crystallography Open Database

Information card for entry 4032440

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Structure parameters

Formula	C39 H39 N9 O3
Calculated formula	C39 H39 N9 O3
SMILES	c1(C)n(Cc2ccccc2)c2CNC(=O)c3c(C)n(c(CNC(=O)c4c(C)n(c(CNC(=O)c1n2)n4)Cc1ccccc1)n3)Cc1ccccc1
Title of publication	Bio-inspired Herringbone Foldamers: Strategy for Changing the Structure of Helices.
Authors of publication	Adam, Abdulselam; Haberhauer, Gebhard; Wölper, Christoph
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	8
Pages of publication	4203 - 4215
a	14.2403 ± 0.0003 Å
b	14.2403 ± 0.0003 Å
c	32.6696 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	5737.4 ± 0.2 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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