Structure of a novel, macrocyclic Schiff base

Bharadwaj, P. K. ; Potenza, J. A. ; Schugar, H. J. (1988) Structure of a novel, macrocyclic Schiff base Acta Crystallographica Section C, 44 (4). pp. 763-765. ISSN 0108-2701

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Official URL: http://scripts.iucr.org/cgi-bin/paper?cn0295

Related URL: http://dx.doi.org/10.1107/S0108270187010345

Abstract

(E,E)-1,2,3,4,4a α, 12a β-Hexahydro-7,7,10,- 10-tetramethyl-7H,10H-8,9-dithia-5,12-diazabenzo-cyclodec ene, C14H24N2S2, Mr = 284.49, monoclinic, P2(1)/n, a = 8.962 (1), b = 19.356 (3), c = 10.178 (1) A, β= 114.49 (1) °, V = 1606.7 (7) A3, Z = 4, Dm = 1.21 (1), D chi = 1.176 Mg m−3, μ (Mo K α, λ = 0.71073 A) = 0.31 mm−1, F(000) = 616, T = 296 (1) K, RF = 0.031 for 2066 reflections. The molecule has approximate point symmetry 2 and consists of a 1,2-trans-disubstituted cyclohexane (chair conformation) fused to a ten-membered ring that contains one disulfide and two, trans-substituted, imino groups. Structural parameters associated with the disulfide group, including the C-S-S-C torsion angle [90.8 (1) degrees], are similar to those reported for several acyclic disulfides. The N-C-C-N torsion angle [-63.1 (2) degrees] associated with disubstitution of the cyclohexane ring is substantially larger than those found for protonated or chelated 1,2-trans-diamino-cyclohexane.

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Deposited On:23 Jan 2012 03:49
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