Crystallography Open Database

Information card for entry 7112139

Preview

Coordinates	7112139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H33 N3 O3
Calculated formula	C30 H33 N3 O3
SMILES	O=C1N(Cc2c(C(=O)N(Cc3c(C(=O)N(CC)Cc4c1cccc4)cccc3)CC)cccc2)CC
Title of publication	Macrocyclic arylopeptoids ‒ a novel type of cyclic N-alkylated aromatic oligoamides forming nanotubular assemblies
Authors of publication	Thomas Hjelmgaard; Olivier Roy; Lionel Nauton; Malika El-Ghozzi; Daniel Avignant; Claude Didierjean; Claude Taillefumier; Sophie Faure
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3564
a	10.0817 ± 0.0005 Å
b	11.6133 ± 0.0005 Å
c	12.8736 ± 0.0007 Å
α	87.427 ± 0.002°
β	72.884 ± 0.002°
γ	73.85 ± 0.002°
Cell volume	1382.54 ± 0.12 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.0756
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for all reflections	0.0832
Weighted residual factors for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.0629
Goodness-of-fit parameter for all reflections included in the refinement	1.1046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7112139.cif
117079	2014-06-14	cif/7 Adjusting Z value and formulae for several entries	7112139.cif
105906	2014-03-14	cif/ Adding structures of 7112138, 7112139, 7112140 via cif-deposit CGI script.	7112139.cif