The crystal structure of zwitterionic 2-{[(4-iminiumyl- 3-methyl-1,4-dihydropyridin-1-yl)methyl]- carbamoyl}benzoate hemihydrate
The asymmetric unit of the title compound, C15H15N3O3�0.5H2O, comprises two 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate zwitterions (A and B) and a water molecule. The dihedral angles between the pyridine and phenyl rings in the zwitterions are 53.69 (10) and 73.56...
| Main Authors: | , , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2017
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| Subjects: | |
| Online Access: | http://eprints.usm.my/37249/ http://eprints.usm.my/37249/1/%28The_crystal_structure%29_sj5531.pdf |
| Summary: | The asymmetric unit of the title compound, C15H15N3O3�0.5H2O, comprises two
2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate
zwitterions (A and B) and a water molecule. The dihedral angles between the
pyridine and phenyl rings in the zwitterions are 53.69 (10) and 73.56 (11)� in A
and B, respectively. In the crystal, molecules are linked by N—H� � �O, O—
H� � �O, C—H� � �O and C—H� � ��(ring) hydrogen bonds into a three-dimensional
network. The crystal structure also features �–� interactions involving
the centroids of the pyridine and phenyl rings [centroid–centroid distances =
3.5618 (12) A ° in A and 3.8182 (14) A ° in B]. |
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