Crystal and molecular structure of 9-exo-(4-nitrophenyl)thio-10endo-chlorotricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
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Crystal and molecular structure of 9-exo-(4-nitrophenyl)thio-10-endo-chlorotricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (I) was determined by X-ray diffraction analysis: space group P21/c, a=9.514(1), b=13.457(1), c=13.163(2) Å, β=104.72(1)°, Z=4, R=0.041 (CAD-4 automatic diffractometer, λCuKα, 2747 independent reflections with I≥3σ). The framework of molecule I consists of three condensed rings: the benzene ring, the cyclopentene ring having an envelope conformation with a flap at the bridging C atom, and the cyclohexane ring having a distorted chair conformation. The-SAr and Cl substituents have a trans-diaxial orientation at the cyclohexane ring. Molecule I is sterically hindered; it has appreciably reduced interatomic contacts: Cl…C2, Cl…C7, S…C12, etc.
KeywordsCyclohexane Ring Volatile Sulfur Compound Cyclopentene Ring Condensed Ring Interatomic Contact
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