Crystal structure and Hirshfeld surface analysis of 2-oxo-4-phenyl-2,5,6,7,8,9-hexahydro-1 <i>H</i> -cyclohepta[ <i>b</i> ]pyridine-3-carbonitrile

The two mol-ecules in the asymmetric unit of the title compound, C<sub>17</sub>H<sub>16</sub>N<sub>2</sub>O, have a structural overlap with a root-mean-square deviation of 1.11 Å. Both seven-membered cyclo-heptene rings adopt a chair conformation. Reciprocal inter-molecular N-H⋯O hydrogen bonds between neighbouring mol-ecules lead to the consolidation of their mol-ecular conformations. Weak C-H⋯π inter-actions between neighbouring mol-ecules are also present in the crystal. The inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter-actions contribute the most to the crystal packing (45.4%).

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Publication Details

Journal
Acta Crystallographica Section E Crystallographic Communications
Published
2025-12-03
DOI
https://doi.org/10.1107/s2056989025010771
Primary Topic
Crystal structures of chemical compounds
Type
article
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article

Crystal structure and Hirshfeld surface analysis of 2-oxo-4-phenyl-2,5,6,7,8,9-hexahydro-1 H -cyclohepta[ b ]pyridine-3-carbonitrile

H. Manikandan, M. Rajkumar, V. M. Anitha Rajathi, U. Rajapandiyan et al.
Acta Crystallographica Section E Crystallographic Communications
Crystal structures of chemical compounds
article

Crystal structure and Hirshfeld surface analysis of 2-oxo-4-phenyl-2,5,6,7,8,9-hexahydro-1 H -cyclohepta[ b ]pyridine-3-carbonitrile

H. Manikandan, M. Rajkumar, V. M. Anitha Rajathi, U. Rajapandiyan, Sivashanmugam Selvanayagam
article en

Abstract

The two mol-ecules in the asymmetric unit of the title compound, C<sub>17</sub>H<sub>16</sub>N<sub>2</sub>O, have a structural overlap with a root-mean-square deviation of 1.11 Å. Both seven-membered cyclo-heptene rings adopt a chair conformation. Reciprocal inter-molecular N-H⋯O hydrogen bonds between neighbouring mol-ecules lead to the consolidation of their mol-ecular conformations. Weak C-H⋯π inter-actions between neighbouring mol-ecules are also present in the crystal. The inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter-actions contribute the most to the crystal packing (45.4%).

Acta Crystallographica Section E Crystallographic CommunicationsVol. 82(1)
Annamalai University (IN), Government Medical College (IN)
Openalex Percentile: Top 67%
Crystal structures of chemical compounds
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