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...
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International Union of Crystallography
2017
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| Online Access: | http://eprints.usm.my/37249/1/%28The_crystal_structure%29_sj5531.pdf http://eprints.usm.my/37249/ https://doi.org/10.1107/S2056989017007836 |
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| author | C. S., Chidan Kumar Ai, Jia Sim Weng, Zhun Ng Tze, Shyang Chia Loh, Wan Sin Huey, Chong Kwong Ching, Kheng Quah S., Naveen N. K., Lokanath Warad, Ismail |
| author_facet | C. S., Chidan Kumar Ai, Jia Sim Weng, Zhun Ng Tze, Shyang Chia Loh, Wan Sin Huey, Chong Kwong Ching, Kheng Quah S., Naveen N. K., Lokanath Warad, Ismail |
| author_sort | C. S., Chidan Kumar |
| building | Hamzah Sendut Library |
| collection | Institutional Repository |
| content_provider | Universiti Sains Malaysia |
| content_source | USM Institutional Repository |
| continent | Asia |
| country | Malaysia |
| description | 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]. |
| format | Article |
| id | my.usm.eprints.37249 |
| institution | Universiti Sains Malaysia |
| language | en |
| publishDate | 2017 |
| publisher | International Union of Crystallography |
| record_format | eprints |
| spelling | my.usm.eprints.37249 http://eprints.usm.my/37249/ The crystal structure of zwitterionic 2-{[(4-iminiumyl- 3-methyl-1,4-dihydropyridin-1-yl)methyl]- carbamoyl}benzoate hemihydrate C. S., Chidan Kumar Ai, Jia Sim Weng, Zhun Ng Tze, Shyang Chia Loh, Wan Sin Huey, Chong Kwong Ching, Kheng Quah S., Naveen N. K., Lokanath Warad, Ismail QC1-999 Physics QD1-999 Chemistry 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]. International Union of Crystallography 2017 Article PeerReviewed application/pdf en http://eprints.usm.my/37249/1/%28The_crystal_structure%29_sj5531.pdf 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 https://doi.org/10.1107/S2056989017007836 |
| spellingShingle | QC1-999 Physics QD1-999 Chemistry C. S., Chidan Kumar Ai, Jia Sim Weng, Zhun Ng Tze, Shyang Chia Loh, Wan Sin Huey, Chong Kwong Ching, Kheng Quah S., Naveen N. K., Lokanath Warad, Ismail The crystal structure of zwitterionic 2-{[(4-iminiumyl- 3-methyl-1,4-dihydropyridin-1-yl)methyl]- carbamoyl}benzoate hemihydrate |
| title | The crystal structure of zwitterionic 2-{[(4-iminiumyl-
3-methyl-1,4-dihydropyridin-1-yl)methyl]-
carbamoyl}benzoate hemihydrate |
| title_full | The crystal structure of zwitterionic 2-{[(4-iminiumyl-
3-methyl-1,4-dihydropyridin-1-yl)methyl]-
carbamoyl}benzoate hemihydrate |
| title_fullStr | The crystal structure of zwitterionic 2-{[(4-iminiumyl-
3-methyl-1,4-dihydropyridin-1-yl)methyl]-
carbamoyl}benzoate hemihydrate |
| title_full_unstemmed | The crystal structure of zwitterionic 2-{[(4-iminiumyl-
3-methyl-1,4-dihydropyridin-1-yl)methyl]-
carbamoyl}benzoate hemihydrate |
| title_short | The crystal structure of zwitterionic 2-{[(4-iminiumyl-
3-methyl-1,4-dihydropyridin-1-yl)methyl]-
carbamoyl}benzoate hemihydrate |
| title_sort | crystal structure of zwitterionic 2-{[(4-iminiumyl-
3-methyl-1,4-dihydropyridin-1-yl)methyl]-
carbamoyl}benzoate hemihydrate |
| topic | QC1-999 Physics QD1-999 Chemistry |
| url | http://eprints.usm.my/37249/1/%28The_crystal_structure%29_sj5531.pdf http://eprints.usm.my/37249/ https://doi.org/10.1107/S2056989017007836 |
| url_provider | http://eprints.usm.my/ |