Crystal and molecular structure of 1-(pyridyl-2-)-3-benzoyl-6-bromoindolizine

Journal of Structural Chemistry -     

Crystal and molecular structure of 1-(3,5-dimethyl-2-furyl)-3-(p-tolyl) -prop-2-en-1-one

The structure of 1-(3,5-dimethyl-2-furyl)-3-(p-tolyl)-prop-2-en-1-one, C₁₆H₁₆O₂ is determined by single-crystal x-ray diffractometry. Crystals are triclinic, , a=7.381(7), b=8.871(5), c=10.745(13) Å, =93.53(7), =102.25(8),=95.43(7)°, V=682(1) ų, Z=2, d_calc=1.170 g cm^–3, (Cu K)=1.54178 Å,=5.697 cm^–1, M=270.30, F(000)=256, R=0.077 for 1601 unique observed reflections. The trans-geometry of the C=C double bond, thes-cis-geometry of the C=C-C=O moiety, and thes-trans arrangement of the carbonyl and furane oxygen atoms are proved.     

Crystal and molecular structure of 1-(3-ammoniopropyl)silatrane chloride

By single crystal X-ray diffraction the crystal and molecular structure of 1-(3-ammoniopropyl)silatrane chloride (I) is determined. One of three cations in the asymmetric unit of the crystal of I differs from the other two by the length of the coordination N → Si bond. The opposite electronic effects in two geometrically similar cations are transferred inductively through a three-carbon chain.     

Crystal and molecular structure of 3-(2-amino-pyridinium)-propionate monohydrate

A novel betaine derivative, 3-(2-amino-pyridinium)-propionate monohydrate, has been synthesized and its structure studied by X-ray diffraction, FTIR, Raman, ¹H and ¹³C NMR spectroscopies and by DFT calculations. The crystals are monoclinic, space group P2₁/c with a=8.0800(16), b=15.242(3), c=7.1698(14) Å, β=104.30(3)° and Z=4. Each oxygen atom of the carboxylate group is engaged in two intermolecular hydrogen bonds, one with water molecule and the other with amine group. The water molecules link the molecules of 3-(2-amino-pyridinium)-propionate into planar zigzag chains along the b axis. The screening constants for ¹H and ¹³C atoms have been calculated by GIAO/B3LYP/6-31 G(d,p) and analyzed. Linear correlations between the experimental ¹H and ¹³C chemical shifts and the computed screening constants have been obtained. Raman and FTIR spectra of the title betaine have been investigated.     

Crystal and molecular structure of 1-ferrocenyl-r-3,t-5-diphenyl-c-4-(1-ferrocenylvinyl)-1-cyclohexene

X-ray diffraction has been used to establish the crystal and molecular structure of one diastereoisomer of 1-ferrocenyl-3,5-diphenyl-4-(1-ferrocenylvinyl)-1-cyclohexene. This diastereoisomer, formed in the greatest amounts in the protoncatalyzed cyclodimerization of 1-phenyl-3-ferrocenyl-1,3-butadiene, is shown to have the r-3, c-4, t-5 configuration of the exocyclic substituents.Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 5, pp. 1216–1220, May, 1991.     

Crystal and molecular structure of 2-(p-tolylimino)-4-methyl-4-ethyl-5-methylenethiazolidine

It was found by an x-ray diffraction study of 2-(p-tolylimino)-4-methyl-4-ethyl-5-methylenethiazolidine that the thiazolidine molecules in the crystal are joined together to form centrosymmetric dimers due to the formation of N-H...N hydrogen bonds. The structure of the dimer and the bond lengths and angles of the thiazolidine are presented. The study confirmed the imino structure of the investigated compound. The pathway of fragmentation of the alkyl groups attached to C₄ during mass-spectroscopic analysis was analyzed thoroughly.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 12, pp. 1617–1619, December, 1981.     

Crystal and molecular structure of 1-(2′-methoxyphenyl)-3,7,10-trimethylstannatrane

A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences. Irkutsk Institute of Organic Chemistry, Siberian Branch, Russian Academy of Sciences. Translated fromZhurnal Strukturnoi Khimii, Vol. 35, No. 5, pp. 199–203, September–October, 1994.     

Crystal and molecular structure of 2-(2′-methylaminophenyl)-4H-3,1-benzoxazine-4-one

A planar structure for molecules of 2-(2-methylaminophenyl)-4H-3,1-benzoxazine-4-one was found by x-ray structural analysis. Shortening of the N-Ph bond and lengthening of the distance between amino- and azine-N atoms in comparison to the tosyl analog was demonstrated to lead to a bathochromic shift of the absorption spectrum and a hypsochromic displacement of the luminescence spectrum. As a result, the Stokes shift of 2-(2-methylaminophenyl)-4H-3,1-benzoxazine-4-one is smaller than that of 2-(2-tosylaminophenyl)-4H-3,1-benzoxazine-4-one. In the crystal, molecules of 2-(2-methylaminophenyl)-4H-3,1-benzoxazine-4-one are stacked with intermolecular interaction energy between molecules in the stack of –12.5 and –14.2 kcal/mole. The stacks are joined into layers parallel to (010).Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 8, pp. 1781–1785, August, 1989.     

Crystal structure of 4-(4'-diethylaminophenyl)-6-(4-methoxyphenyl)-(2-pyrrolidin-1-yl)-pyridine-3-carbonitrile.

4-(4'-Diethylaminophenyl)-6-(4-methoxyphenyl)-(2-pyrrolidin-1-yl)-pyridine-3-carbonitrile (DMPPC) was studied by X-ray diffraction methods due to its non-linear optical properties. The pyrrolidine and pyridine rings adopt half-chair and planar conformations, respectively. The molecules in the crystal are stabilized by C-H...O and C-H...N types of intermolecular interactions in addition to van der Waals forces.