ChemInform Abstract: SOLID-STATE RESOLUTION OF BINAPHTHYL: CRYSTAL AND MOLECULAR STRUCTURES OF THE CHIRAL (A)1 FORM AND RACEMIC (B)1 FORM AND THE STUDY OF THE REARRANGEMENT OF SINGLE CRYSTALS. REQUIREMENTS FOR DEVELOPMENT OF HEMIHEDRAL FACES FOR ENANTIOME

1981 ◽  
Vol 12 (12) ◽  
Author(s):  
R. B. KRESS ◽  
E. N. DUESLER ◽  
M. C. ETTER ◽  
I. C. PAUL ◽  
D. Y. CURTIN
Keyword(s):  
Solid State ◽  
Single Crystals ◽  
Molecular Structures ◽  
Crystal And Molecular Structures

Experimental and computational structural study of two hindered aminoanthraquinones in crystals and solutions

2000 ◽  
Vol 215 (9) ◽  
Author(s):  
A.V. Yatsenko ◽  
K.A. Paseshnichenko ◽  
S.I. Popov
Keyword(s):  
Solid State ◽  
Single Crystal ◽  
Electronic Spectra ◽  
Molecular Structures ◽  
Amino Group ◽  
Single Crystal Diffraction ◽  
Molecular Conformations ◽  
X Ray ◽  
Crystal And Molecular Structures ◽  
Visible Spectra

The crystal and molecular structures of 2-methyl-1-methylamino-anthraquinone (I) and 1-methylphenylamino-anthraquinone (II) were studied by the X-ray single-crystal diffraction and the visible spectra of crystalline specimens and their solutions were recorded. The molecule I is closely planar, whereas in the molecule II the amino group is 58° rotated out of the plane of the anthraquinone skeleton. In both structures the molecules pack in stacks. The comparison of experimental and calculated (on the DFT and AM1 levels) molecular structures, together with the comparison of experimental and INDO/S-calculated electronic spectra, give the evidence that molecular conformations (especially for II) change upon transfer from the solid state to solutions, and the π-delocalisation throughout the whole molecule enhances in the solid state.

Photorearrangement of 2-cyanobicyclo[2.2.1]hept-2-ene. Observation of 1,2- and 1,3-sigmatropic shifts

1982 ◽  
Vol 60 (13) ◽  
pp. 1657-1663 ◽  
Author(s):  
Ikbal A. Akhtar ◽  
John J. McCullough ◽  
Susan Vaitekunas ◽  
Romolo Faggiani ◽  
Colin J. L. Lock
Keyword(s):  
Single Crystals ◽  
Lithium Aluminum Hydride ◽  
Aluminum Hydride ◽  
Major Product ◽  
Molecular Structures ◽  
Lithium Aluminum ◽  
Mercury Vapour ◽  
X Ray ◽  
Crystal And Molecular Structures ◽  
Mercury Vapour Lamp

Irradiation of 2-cyanobicyclo[2.2.1]hept-2-ene (2-cyanonorbornene, 4) in hexane, with the full arc of a mercury vapour lamp, gives the rearrangement products 1-cyanobicyclo[4.1.0]hept-2-ene 5 and 7-cyanotricyclo[4.1.0.03.7]heptane 6 in the ratio 20:1. These products were separated by preparative vpc. The structure of the major product 5 was determined by single crystal X-ray analysis. Reduction of 5 with lithium aluminum hydride gave the corresponding primary amine, which was converted to the p-bromobenzenesulfonamide 9, mp 150–151 °C, which gave single crystals from ethanol–water. The crystal and molecular structures are described. The minor product 6 was hydrogenated to give 7-cyanobicyclo[2.2. 1]heptane. Formation of 5 and 6 may involve concerted σ2s + π2s and σ2a + π2a processes respectively, which are photochemically allowed.

Crystal and molecular structures of 4-aryl-1,4-dihydropyrimidines: Novel calcium channel antagonists

2003 ◽  
Vol 218 (1) ◽  
Author(s):  
K. Chandra Mohan ◽  
K. Ravikumar ◽  
M. M. Shetty ◽  
D. Velmurugan
Keyword(s):  
Solid State ◽  
Calcium Channel ◽  
Molecular Structures ◽  
Calcium Channel Antagonists ◽  
Crystal And Molecular Structures ◽  
Solid State Structures

AbstractThe solid-state structures of three calcium channel antagonists viz. 1,4-dihydro-6-methyl-5-N-methyl-carbamoyl-4-(3′,4′-dichlorophenyl)-2(3 H)-pyrimidinethione, C

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