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3-Isopropyl-2-p-tol-yloxy-5,6,7,8-tetra-hydro-1-benzothieno[2,3-d]pyrimidin-4(3H)-one.

ABSTRACT: In the title compound, C(20)H(22)N(2)O(2)S, the central thieno-pyrimidine ring system is essentially planar, with a maximum displacement of 0.023?(2)?Å. The attached cyclo-hexene ring is disordered over two possible conformations, with an occupancy ratio of 0.776?(12):0.224?(12). Neither inter-molecular hydrogen-bonding inter-actions nor ?-? stacking inter-actions are present in the crystal structure. The mol-ecular conformation and crystal packing are stabilized by three intra-molecular C-H?O hydrogen bonds and two C-H?? inter-actions.

SUBMITTER: Zeng XH

PROVIDER: S-EPMC2977812 | biostudies-other | 2009

REPOSITORIES: biostudies-other

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3-Isopropyl-2-p-tol-yloxy-5,6,7,8-tetra-hydro-1-benzothieno[2,3-d]pyrimidin-4(3H)-one.

Zeng Xiao-Hua XH Deng Shou-Heng SH Qu Yong-Nian YN Wang Hong-Mei HM

Acta crystallographica. Section E, Structure reports online 20090430 Pt 5

In the title compound, C(20)H(22)N(2)O(2)S, the central thieno-pyrimidine ring system is essentially planar, with a maximum displacement of 0.023 (2) Å. The attached cyclo-hexene ring is disordered over two possible conformations, with an occupancy ratio of 0.776 (12):0.224 (12). Neither inter-molecular hydrogen-bonding inter-actions nor π-π stacking inter-actions are present in the crystal structure. The mol-ecular conformation and crystal packing are stabilized by three intra-molecular C-H⋯O h ...[more]

PMID: 21583949

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