The crystal structure of zwitterionic 2-{[(4-iminiumyl- 3-methyl-1,4-dihydropyridin-1-yl)methyl]- carbamoyl}benzoate hemihydrate

C. S., Chidan Kumar and Ai, Jia Sim and Weng, Zhun Ng and Tze, Shyang Chia and Loh, Wan Sin and Huey, Chong Kwong and Ching, Kheng Quah and S., Naveen and N. K., Lokanath and Warad, Ismail (2017) The crystal structure of zwitterionic 2-{[(4-iminiumyl- 3-methyl-1,4-dihydropyridin-1-yl)methyl]- carbamoyl}benzoate hemihydrate. Acta Crystallographica Section E: Crystallographic Communications, 73. pp. 927-931. ISSN 2056-9890

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Abstract

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].

Item Type:	Article
Subjects:	Q Science > QC Physics > QC1-999 Physics Q Science > QD Chemistry > QD1-999 Chemistry
Divisions:	Pusat Pengajian Sains Fizik (School of Physics) > Article Pusat Pengajian Sains Kimia (School of Chemistry) > Article
Depositing User:	Mr Noorazilan Noordin
Date Deposited:	26 Oct 2017 08:53
Last Modified:	26 Oct 2017 08:54
URI:	http://eprints.usm.my/id/eprint/37249

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