Crystal and Molecular Structure Analysis of Novel Bioactive Heterocyclic Compound: 7-Chloro-5-cyclopropyl-9-methyl-10-(4-nitro-benzyl)-5,10-Dihydro-4,5,6,10-Tetraaza-dibenzo [a,d] Cyclohepten-11-one

Abstract

The title compound 7-chloro-5-cyclopropyl-9-methyl-10-(4-nitro-benzyl)-5,10-dihydro-4,5,6,10-tetraaza-dibenzo [a,d] cyclohepten-11-one was synthesized and characterized spectroscopically and finally confirmed by X-ray diffraction study. The title compound crystallizes in the monoclinic space group P21/c with cell parameters a = 11.644(8) Å, b = 14.826(1) Å, c = 15.919(8) Å, α = 90°, β = 130.377(4)°,γ = 90°, V = 2093.5(2) ų, and Z = 4. The NO₂ group in the ring is almost in the same plane of the nitrobenzyl ring. The structure exhibits neither inter nor intra molecular hydrogen bonding.

Keywords:

• 4-nitrobenzylbromide
• azepinone
• crystal structure
• heterocyclic compound

ACKNOWLEDGMENTS

The authors are grateful to University Grants Commission for financial assistance under UGC-SAP (Phase I) No. F. 540/10/DRS/2004 (SAP-I) and Department of Science and Technology, Government of India for financial assistance under the Project SP/I2/FOO/93.

Notes

U _eq = (1/3) Σ_i Σ_j U _ij (a_i* a_j*)(a_i · a_j).