X-ray crystal structure and computer modelling of 1,2,3-tris(4-quinolyl)cyclopropane

Autor:	G. Leclerc, D. Tranqui, G. Tamagnan
Rok vydání:	1997
Předmět:	Bicyclic molecule Stereochemistry Quinoline Crystal structure Condensed Matter Physics Cyclopropane Inorganic Chemistry Crystallography chemistry.chemical_compound Molecular dynamics chemistry Group (periodic table) Molecule General Materials Science Monoclinic crystal system
Zdroj:	Zeitschrift für Kristallographie - Crystalline Materials. 212:756-760
ISSN:	2196-7105 2194-4946
DOI:	10.1524/zkri.1997.212.10.756
Popis:	The structure of a newly synthesised solvated compound, 1,2,3-tris(4-quinolyl)cyclopropane, C30H21N3, has been analysed by X-ray diffraction (monoclinic, space group C2/c, a = 26.194(4) Å, b = 7.912(2) Å, c = 23.830(4) Å, β = 96.11(3)°, Z = 8, V = 4910.6(3) Å3). Its structure was partly solved by direct methods and refined by molecular dynamic and least squares procedures on 2816 reflections to final R = 0.053. The general features of the trans conformation of quinoline rings obtained by molecular modelling is in agreement with the X-ray model. However, it fails to predit the orientations of quinoline planes and the C–C–C angles connecting the quinoline rings to the cyclopropane group. Presence of solvent molecules, still not clearly identified, and others factors inducing these discrepancies are discussed.
Databáze:	OpenAIRE
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