Abstract
In the title compound, C20H16Cl2N4O2, the dihedral angles between the planes of the chlorophenyl, chlorocyanophenylimine and ester groups and the plane of the six-membered tetrahydropyrimidine ring are 86.9 (2), 72.6 (2) and 7.9 (2)°, respectively. The Cl atom substituent on the cyanophenyl ring is disordered over two rotationally related sites [occupancy factors 0.887 (2):0.113 (2)], while the molecular conformation is stabilized by the presence of an intramolecular aromatic C—H⋯π interaction. Both N—H groups participate in separate intermolecular hydrogen-bonding associations with centrosymmetric cyclic motifs [graph sets R 2 2(8) and R 2 2(12)], resulting in ribbons parallel to [010]. Further weak C—H⋯O hydrogen bonds link these ribbons into a two-dimensional molecular assembly.
Highlights
C20H16Cl2N4O2, the dihedral angles between the planes of the chlorophenyl, chlorocyanophenylimine and ester groups and the plane of the six-membered tetrahydropyrimidine ring are 86.9 (2), 72.6 (2) and 7.9 (2), respectively
The Cl atom substituent on the cyanophenyl ring is disordered over two rotationally related sites [occupancy factors 0.887 (2):0.113 (2)], while the molecular conformation is stabilized by the presence of an intramolecular aromatic C—
Both N—H groups participate in separate intermolecular hydrogen-bonding associations with centrosymmetric cyclic motifs [graph sets R22(8) and R22(12)], resulting in ribbons parallel to [010]
Summary
Key indicators: single-crystal X-ray study; T = 173 K; mean (C–C) = 0.004 Å; disorder in main residue; R factor = 0.046; wR factor = 0.130; data-to-parameter ratio = 13.5. C20H16Cl2N4O2, the dihedral angles between the planes of the chlorophenyl, chlorocyanophenylimine and ester groups and the plane of the six-membered tetrahydropyrimidine ring are 86.9 (2), 72.6 (2) and 7.9 (2) , respectively. The Cl atom substituent on the cyanophenyl ring is disordered over two rotationally related sites [occupancy factors 0.887 (2):0.113 (2)], while the molecular conformation is stabilized by the presence of an intramolecular aromatic C—. Both N—H groups participate in separate intermolecular hydrogen-bonding associations with centrosymmetric cyclic motifs [graph sets R22(8) and R22(12)], resulting in ribbons parallel to [010]. H O hydrogen bonds link these ribbons into a twodimensional molecular assembly
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