Abstract:The crystal structure investigation of the title compound 4-((pyrrolidin-1-ylsulfonyl) methyl)aniline (PSMA) C11H16N2O2S shows that the molecule is essentially coplanar with a dihedral angle of 26.70(14)°between the pyrrolidine and the benzene rings. A pair of strong N-H···O hydrogen bonds produces continuous two-dimensional sheets with R22(18) ring motifs. The crystal structure also features a weak C-H···π interaction resulting in a three-dimensional network. Density functional theory (DFT) calculations revea… Show more
C13H18N2O4S, orthorhombic, P212121 (no. 19), a = 6.8619(2) Å, b = 12.0735(4) Å, c = 16.6591(5) Å, V = 1380.16(7) Å3, Z = 4, R
gt
(F) = 0.0236, wR
ref
(F
2) = 0.0604, T = 150 K.
C13H18N2O4S, orthorhombic, P212121 (no. 19), a = 6.8619(2) Å, b = 12.0735(4) Å, c = 16.6591(5) Å, V = 1380.16(7) Å3, Z = 4, R
gt
(F) = 0.0236, wR
ref
(F
2) = 0.0604, T = 150 K.
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