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Abstract
The title compound, C15H9FO3, was obtained in a one-pot synthesis by Suzuki–Miyaura cross-coupling and nucleophilic substitution reaction of 4′-chloro-2′,5′-difluoroacetophenone with o-(methoxycarbonyl)phenylboronic acid. The asymmetric unit contains two crystallographically independent molecules related by a non-crystallographic inversion centre. There are face-to-face stacking interactions between the aromatic rings of the benzoate and acetophenone units of the symmetry-independent molecules [centroid–centroid distances = 3.870 (3) and 3.986 (3) Å]. In the crystal, molecules are further assembled via stacking interactions along the a-axis direction. One of the molecules interacts with its inversion equivalent [centroid–centroid distance between the aromatic rings of the benzoate and acetophenone units = 3.932 (3) Å], and the other interacts with its twofold axis equivalent [centroid–centroid distance between the aromatic rings of acetophenone units = 3.634 (3) Å].
Highlights
The title compound, C15H9FO3, was obtained in a one-pot synthesis by Suzuki–Miyaura cross-coupling and nucleophilic substitution reaction of 40-chloro-20,50-difluoroacetophenone with o-(methoxycarbonyl)phenylboronic acid
The asymmetric unit contains two crystallographically independent molecules related by a non-crystallographic inversion centre
Molecules are further assembled via stacking interactions along the a-axis direction
Summary
Key indicators: single-crystal X-ray study; T = 100 K; mean (C–C) = 0.003 A; R factor = 0.047; wR factor = 0.137; data-to-parameter ratio = 15.0. The asymmetric unit contains two crystallographically independent molecules related by a non-crystallographic inversion centre. There are face-to-face stacking interactions between the aromatic rings of the benzoate and acetophenone units of the symmetry-independent molecules [centroid–centroid distances = 3.870 (3) and 3.986 (3) A ]. Molecules are further assembled via stacking interactions along the a-axis direction. One of the molecules interacts with its inversion equivalent [centroid–centroid distance between the aromatic rings of the benzoate and acetophenone units = 3.932 (3) A ], and the other interacts with its twofold axis equivalent [centroid–centroid distance between the aromatic rings of acetophenone units = 3.634 (3) A ]
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