Structure of (+/-)-3-benzyloxy-2,3,3a,7a-tetrahydrobenzo[b]thiophen-5 (4H)-one 1,1-dioxide.
C15H16O4S, (1), Mr = 292.35, orthorhombic, Pbca, a = 5.9496 (10), b = 11.483 (3), c = 40.262 (7) A, V = 2750.7 (10) A3, Z = 8, Dx = 1.41 g cm-3, mu = 2.340 cm-1, Mo K alpha radiation, lambda = 0.7107 A, F(000) = 1232, T = 198 K, R = 0.0451 for 1703 reflections [Fo greater than or equal to 4 sigma (Fo)]. The two rings are cis-fused with the ring junction torsion angles being -38.2 (3) degrees for C3--C3a--C7a--S1 and -38.4 (4) degrees for C4--C3a--C7a--C7. The thiophene ring assumes the envelope conformation [C3a is 0.590 (3) A from the plane through S1, C2, C3 and C7a] while the cyclohexanone moiety is in the sofa conformation [C3a is 0.530 (3) A from the plane through C4, C5, C6, C7 and C7a].
Lynch
V M
VM
Department of Chemistry and Biochemistry, University of Texas, Austin 78712.
Daniel
D
D
Martin
S F
SF
Davis
B E
BE
D003460:Crystallization; D008968:Molecular Conformation; D015394:Molecular Structure; D013876:Thiophenes / Q000737:chemistry*; D014961:X-Ray Diffraction
D013876:Thiophenes; C070864:3-benzyloxy-2,3,3a,7a-tetrahydrobenzothiophen-5-(4H)-one-1,1-dioxide