[an error occurred while processing this directive]

高等学校化学研究 ›› 1992, Vol. 8 ›› Issue (3): 247-252.

• Articles • 上一篇    下一篇

Crystal and Molecular Structures of Two Derivatives of 1, 3a, 5-Trisubstituted-3a,4,5,11-Tetrahydro-1,2,4-Oxadiazolino[5,4-d] [1, 5]Benzothiazepine

JIANG Li-hong1, LIU Shen-ping1, LI Gen-pei1, WU Hai-tao2, JIN Sheng2   

  1. 1. Institute of Physical Chemistry, Peking University, Beijing, 100871;
    2. Department of Chemistry, Peking University, Beijing, 100871
  • 收稿日期:1991-09-10 出版日期:1992-08-24 发布日期:2011-09-09

Crystal and Molecular Structures of Two Derivatives of 1, 3a, 5-Trisubstituted-3a,4,5,11-Tetrahydro-1,2,4-Oxadiazolino[5,4-d] [1, 5]Benzothiazepine

JIANG Li-hong1, LIU Shen-ping1, LI Gen-pei1, WU Hai-tao2, JIN Sheng2   

  1. 1. Institute of Physical Chemistry, Peking University, Beijing, 100871;
    2. Department of Chemistry, Peking University, Beijing, 100871
  • Received:1991-09-10 Online:1992-08-24 Published:2011-09-09

PDF (PC)

摘要： The structures of two derivatives of the title compound [C24H22N2OS, Mr= 386. 5 for (1); C25H22N2O3S, Mr= 430. 5 for (2)] were determined by using X-ray single-crystal strcuture analysis method. The final discrepancies are R=0. 071 and 0. 077, respectively, for the reflections measured on a four-circle diffractometer. The space group for compound (1) is Pbca with a=1. 6639(4), b=2.0286(3), c= 1.1742(1) nm, V=3. 964(1) nm3, F(000)=1632e, Z=8; and (2) belongs to P21/n space group, and the cell dimensions are a=1. 1115(4), b=0. 8932(7), c=2. 186(3) nm, β=97. 52 (1)°, V=2.151(4) nm3, F(000)=904 e, Z=4.The molecular backbones are very similar, each is a tricyclic system. The central seven-membered ring is in a twisted-boat conformation, and is cis-fused to 1,2,4-oxa-diazolino ring, while the latter moiety is in an envelope form. There are conjugated but non-coplanar effects in each structure. All bond lengths and angles in the molecules are normally acceptable. The crystal structure on the whole is completely stabilized by Van der Waals interactions.

关键词: Crystal structure, Molecular structure, Benzothiazepine

Abstract: The structures of two derivatives of the title compound [C24H22N2OS, Mr= 386. 5 for (1); C25H22N2O3S, Mr= 430. 5 for (2)] were determined by using X-ray single-crystal strcuture analysis method. The final discrepancies are R=0. 071 and 0. 077, respectively, for the reflections measured on a four-circle diffractometer. The space group for compound (1) is Pbca with a=1. 6639(4), b=2.0286(3), c= 1.1742(1) nm, V=3. 964(1) nm3, F(000)=1632e, Z=8; and (2) belongs to P21/n space group, and the cell dimensions are a=1. 1115(4), b=0. 8932(7), c=2. 186(3) nm, β=97. 52 (1)°, V=2.151(4) nm3, F(000)=904 e, Z=4.The molecular backbones are very similar, each is a tricyclic system. The central seven-membered ring is in a twisted-boat conformation, and is cis-fused to 1,2,4-oxa-diazolino ring, while the latter moiety is in an envelope form. There are conjugated but non-coplanar effects in each structure. All bond lengths and angles in the molecules are normally acceptable. The crystal structure on the whole is completely stabilized by Van der Waals interactions.

Key words: Crystal structure, Molecular structure, Benzothiazepine