Journal
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
Volume 79, Issue -, Pages 254-+Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2056989023001718
Keywords
crystal structure; hydrogen-bonding; C-H - - -pi interactions; bicyclo [3.3.1]nonane; ring system; Hirshfeld surface analysis.
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In the title compound, the ring system adopts specific conformations, and the crystal structure is stabilized by various intermolecular interactions, including hydrogen bonding and pi interactions. Hirshfeld surface analysis reveals the contributions of different intermolecular interactions to the crystal packing.
In the title compound, C(32)H(29)N(5)O2 center dot C3H7NO, the bicyclo[3.3.1]nonane ring system adopts a half-chair/twist-boat conformation, with the phenyl rings in equatorial orientations with respect to the piperidine ring. The two oxane rings of the 2-oxabicyclo[2.2.2]octane ring system exhibit a distorted boat conformation. Intermolecular C-H center dot center dot center dot O and C-H center dot center dot center dot N hydrogen bonds connect the molecules in the crystal, generating layers extending parallel to (100). These layers are connected by C-H center dot center dot center dot pi interactions. A Hirshfeld surface analysis was performed to quantify the contributions of the different intermolecular interactions, indicating that the most important contributions to the crystal packing are from H center dot center dot center dot H (52.5%), N center dot center dot center dot H/H center dot center dot center dot N (19.2%), C center dot center dot center dot H/H center dot center dot center dot C (18.8%) and O center dot center dot center dot H/H center dot center dot center dot O (8.3%) interactions.
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