TY - JOUR
T1 - The Crystal And Molecular Structure Of L, 4, 7, 11, 14, 17-Hexathiacycloeicosan-9, 19-Dione-solid-State Conformation Of A Macrocyclic Diketohexathioether
AU - Setzer, William N.
AU - Cacioppo, Elizabeth L.
AU - Grant, Gregory J.
AU - Glass, Richard S.
N1 - Funding Information:
Acknowledgment is made to the donors of the Petroleum Research Fund administered by the American Chemical Society (PRF # 19797-83 to GJG and WNS), to Research Corporation (Grant Number C-23% to WNS and GJG), and the National Institutes of Health (Grant Number HL 15104
PY - 1989/10/1
Y1 - 1989/10/1
N2 - The macrocyclic hexathioether, l, 4, 7, 11, 14, 17-hexathiacycloeicosan-9, 19-dione (diketo-20-ane-S6) has been synthesized and the crystal and molecular structure of the compound determined from a single-crystal X-ray study. The compound crystallizes in the monoclinic space group P21/c with two molecules per unit cell of dimensions a = 10. 361(3) A, 6 = 9.370(3) A, c= 11.132(2) A, and β = 108.25(2)°. The observed and calculated densities are 1.37(1) and 1.35g cm-3, respectively. Full-matrix least-squares refinement using 1342 unique reflections having 4° ≤ 2θ ≤50° and 1 ≤3 σ(1) converged at R= 0.039 and RW= 0. 049. The compound exists, in the crystalline state, in a conformation such that the sulfur atoms point away from the cavity of the ring, (exodentate), and the two ketone functionalities point above and below the plane of the ring, away from each other {anti), but toward the cavity of the ring (endodentale).
AB - The macrocyclic hexathioether, l, 4, 7, 11, 14, 17-hexathiacycloeicosan-9, 19-dione (diketo-20-ane-S6) has been synthesized and the crystal and molecular structure of the compound determined from a single-crystal X-ray study. The compound crystallizes in the monoclinic space group P21/c with two molecules per unit cell of dimensions a = 10. 361(3) A, 6 = 9.370(3) A, c= 11.132(2) A, and β = 108.25(2)°. The observed and calculated densities are 1.37(1) and 1.35g cm-3, respectively. Full-matrix least-squares refinement using 1342 unique reflections having 4° ≤ 2θ ≤50° and 1 ≤3 σ(1) converged at R= 0.039 and RW= 0. 049. The compound exists, in the crystalline state, in a conformation such that the sulfur atoms point away from the cavity of the ring, (exodentate), and the two ketone functionalities point above and below the plane of the ring, away from each other {anti), but toward the cavity of the ring (endodentale).
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U2 - 10.1080/10426508908045021
DO - 10.1080/10426508908045021
M3 - Article
AN - SCOPUS:84953408987
VL - 45
SP - 223
EP - 229
JO - Phosphorus, Sulfur and Silicon and the Related Elements
JF - Phosphorus, Sulfur and Silicon and the Related Elements
SN - 1042-6507
IS - 3-4
ER -