Abstract
At 100 K, the title compound, C13H12N2O2, crystallizes in the ortho-rhom-bic space group Pna21 with two very similar mol-ecules in the asymmetric unit. An intra-molecular N-H⋯O hydrogen bond leads to an S(6) graph-set motif in each of the mol-ecules. Inter-molecular π-π stacking and C=O⋯π inter-actions involving the aldehyde O atoms link mol-ecules into stacks parallel to [100]. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing stem from H⋯H (49.4%) and H⋯O/O⋯H (21.5%) inter-actions. Energy framework calculations reveal a significant contribution of dispersion energy. The crystal studied was refined as a two-component inversion twin.
Highlights
Two major aspects contribute to the interest in modified structural analogues of quinazoline alkaloids
On the other hand, substituted quinazolines allow the study of structure–property relationships with respect to their biological activities (Shakhidoyatov, 1988; Shakhidoyatov & Elmuradov, 2014)
We report the analysis of the Hirshfeld surface and the energy framework of crystalline (1)
Summary
Two major aspects contribute to the interest in modified structural analogues of quinazoline alkaloids. The commonly used indicators for diffraction-based assignment of the absolute structure of (1) were associated with rather large standard uncertainties: the Flack parameter (Flack, 1983) refined to 0.51 (7), and similar results were obtained for Parsons’ quotient method [0.52 (5); Parsons et al, 2013] and Hooft’s Bayesian analysis [0.51 (5); Hooft et al, 2010]. All of these indicators suggest that the specimen used for the diffraction experiment was a twin. Refinement converged for a volume ratio of 0.7 (2):0.3 (2) for the twin domains
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