Crystal structure and Hirshfeld surface analyses, intermolecular interaction energies and energy frameworks of methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)-4H-pyran- 3-carboxylate

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Naghiyev F. N., HÖKELEK T., Khrustalev V. N., Mamedov H. M., Belay A. N., Ashurov J., ...More

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, pp.296-307, 2025 (ESCI)

• Publication Type: Article / Article
• Publication Date: 2025
• Doi Number: 10.1107/s2056989025001276
• Journal Name: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
• Journal Indexes: Emerging Sources Citation Index (ESCI)
• Page Numbers: pp.296-307
• Hacettepe University Affiliated: Yes

Abstract

The title compound, C17H15N3O7, contains pyran and phenyl rings, with the pyran ring exhibiting a flattened-boat conformation. In the crystal, intermolecular N-H center dot center dot center dot N hydrogen bonds link the molecules into centrosymmetric dimers, forming R-2(2)(12) ring motifs. These dimers are linked through N-H center dot center dot center dot O hydrogen bonds into a three-dimensional architecture. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H center dot center dot center dot O/O center dot center dot center dot H (29.7%), H center dot center dot center dot H (28.7%), H center dot center dot center dot C/C center dot center dot center dot H (16.0%) and H center dot center dot center dot N/N center dot center dot center dot H (12.9%) interactions. In addition to van der Waals interactions and N-H center dot center dot center dot N and N-H center dot center dot center dot O hydrogen bonds, halogen bonds, tetrel bonds and pnictogen bonds also play an important role in the cohesion of the crystal structure.