The Crystal and Molecular Structure of Sodium Sulfisoxazole hexahydrate

[摘要] The crystal structure of sodium sulfisoxazole hexahydrate, CllHl2N3O3SNa¡¤6H2O,has been determined by X-ray diffraction method. The compound crystallizes in the monoclinic space group P21/c with a = 15.68(3), b = 7.70(2), c = 17.94(4)¡Ê, ¥â = 118(2)¢ª and Z = 4. A total of 1717 observed reflections were collected by the Weissenberg method with CuK¥á radiation. Structure was solved by heavy atom method and refined by block-diagonal least-squares methods to the R value of 0.14. The conformational angle formed by the S-C(l) bond with that of N(2)-C(7), when the projection in taken along the S-N(2), is 73¢ª. The benzene ring is planar and makes an angle of 60¢ª with the plane of the isoxazole ring, which is also planar. The sodium atom has a distorted octahedral coordination of N(l) and five oxygen atoms from hydrate molecules. Sodium sulfisoxazole hexahydrate shows fourteen different hydrogen bondings in the crystal. These are six O-H¡¦O-H bonds, three O-H¡¦O bonds, two O-N¡¦N, one N-H¡¦O, O-H¡¦N, N-H¡¦O-H bond, with the distances in the range of 2.71 to 3.04 ¡Ê.

[学科分类] 化学（综合）