Vega D, Fernández D, Ellena J A
Departamento de Física, Comisión Nacional de Energía Atómica, Av. del Libertador 8250, (1429) Buenos Aires, Argentina.
Acta Crystallogr C. 2001 Sep;57(Pt 9):1092-4. doi: 10.1107/s0108270101009763. Epub 2001 Sep 11.
The title compound, raloxifene hydrochloride, C(28)H(28)NO(4)S(+).-Cl(-), belongs to the benzothiophene class of antiosteoporotic drugs. In the molecular cation, the 2-phenol ring sustains a dihedral angle of 45.3 (1) degrees relative to the benzo[b]thiophene system. The benzo[b]thiophene and phenyl ring planes are twisted with respect to the carbonyl plane, with the smallest twist component occurring between the phenyl and carbonyl planes. The N atom bears the positive charge in the molecular cation and the piperidine ring adopts an almost perfect chair conformation. The Cl(-) anion is involved in the formation of N-H...Cl and O-H...Cl intermolecular hydrogen bonds, which lead to the formation of a layer of molecular cations.
标题化合物盐酸雷洛昔芬，C(28)H(28)NO(4)S(+)·Cl(-)，属于苯并噻吩类抗骨质疏松药物。在分子阳离子中，2-酚环相对于苯并[b]噻吩体系维持45.3(1)°的二面角。苯并[b]噻吩和苯环平面相对于羰基平面扭转，苯基和羰基平面之间的扭转分量最小。N原子在分子阳离子中带有正电荷，哌啶环采用几乎完美的椅式构象。Cl(-)阴离子参与形成N-H...Cl和O-H...Cl分子间氢键，导致形成一层分子阳离子。
