Crystallography Open Database

Information card for entry 7112138

Preview

Coordinates	7112138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H39 N3 O3
Calculated formula	C33 H39 N3 O3
SMILES	C1(=O)c2cccc(c2)CN(C(C)C)C(=O)c2cccc(c2)CN(C(C)C)C(=O)c2cccc(c2)CN1C(C)C
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	7.8222 ± 0.0003 Å
b	16.1122 ± 0.0006 Å
c	27.2257 ± 0.001 Å
α	90°
β	91.413 ± 0.003°
γ	90°
Cell volume	3430.3 ± 0.2 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1027
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for all reflections	0.118
Weighted residual factors for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.0596
Goodness-of-fit parameter for all reflections included in the refinement	1.0713
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.	7112138.cif
105906	2014-03-14	cif/ Adding structures of 7112138, 7112139, 7112140 via cif-deposit CGI script.	7112138.cif