X-ray crystal structure and computer modelling of 1,2,3-tris(4-quinolyl)cyclopropane
Abstract
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.
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- A Monte Carlo method for indexing
- Kinetic and microstructural studies of the crystallisation of coesite from quartz at high pressure
- Studies on peroxomolybdates XXI. Crystal structure of the ammonium peroxooctamolybdate(VI) (NH4)4[Mo8O24+x(O2)2−x(H2O)2] · 4H2O (x = 0.8)1
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- Transmission electron microscopy evidence of a new tetragonal tungsten bronze superstructure
- A neutron powder investigation of the high-temperature structure and phase transition in stoichiometric LiNbO3
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- Lithium hydrogenselenite, LiHSeO3: Structure refinement using multiple-wavelength synchrotron radiation data
- Crystal structures of four Cs3MI5 (M = Mn, Cd, Hg) phases and structural relationship among Cs3MI5 compounds
- The crystal structure of polymeric magnesium bis(p-nitrophenolate) dihydrate: [Mg(O2NC6H4O)2(OH2)2]∞
- Crystal structures of neutral trigonal bipyramidal [NiCl2(PMePh2)(PNMe2)] · ½ CH2Cl2 and cationic square planar [NiCl(PMePh2)(PNMe2)][PF6] complexes
- A consideration of the hydrogen bonding schemes of the surfactant N-tetradecyl-(2,4-dihydroxy)-butanoic acid amide and some related amphiphilic compounds
- X-ray crystal structure and computer modelling of 1,2,3-tris(4-quinolyl)cyclopropane
