Crystal structure and Hirshfeld surface analysis of ethyl 5-phenylisoxazole-3-carboxylate

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dc.contributor.author Shaik, Althaf
dc.contributor.author Kirubakaran, Sivapriya
dc.contributor.author Thiruvenkatam, Vijay
dc.date.accessioned 2017-03-27T13:16:08Z
dc.date.available 2017-03-27T13:16:08Z
dc.date.issued 2017-04
dc.identifier.citation Shaik, Althaf; Kirubakaran, Sivapriya and Thiruvenkatam, Vijay, “Crystal structure and Hirshfeld surface analysis of ethyl 5-phenylisoxazole-3-carboxylate”, Acta Crystallographica Section E: Crystallographic Communications, DOI: 10.1107/S2056989017003127, vol. 73, no. 4, pp. 531-534, Apr. 2017. en_US
dc.identifier.issn 2056-9890
dc.identifier.uri https://repository.iitgn.ac.in/handle/123456789/2804
dc.identifier.uri http://dx.doi.org/10.1107/S2056989017003127
dc.description.abstract The title compound, C12H11NO3, is an inter­mediate used in the synthesis of many drug-like mol­ecules. The mol­ecule is almost planar, with the phenyl ring inclined to the isoxazole ring by 0.5 (1)°. The ester moiety has an extended conformation and is almost in the same plane with respect to the isoxazole ring, as indicated by the O-C-C-N torsion angle of -172.86 (18)°. In the crystal, mol­ecules are linked via pairs of C-H...O hydrogen bonds with the same acceptor atom, forming inversion dimers with two R21(7) ring motifs. The mol­ecules stack in layers lying parallel to (10-3). Analysis using Hirshfeld surface generation and two-dimensional fingerprint plots explores the distribution of weak inter­molecular inter­actions in the crystal structure. en_US
dc.description.statementofresponsibility by Althaf Shaik, Sivapriya Kirubakaran and Vijay Thiruvenkatam
dc.format.extent vol. 73, no. 4, pp. 531-534
dc.language.iso en_US en_US
dc.publisher International Union of Crystallography en_US
dc.subject Crystal structure en_US
dc.subject Isoxazole derivative en_US
dc.subject Drug inter­mediate en_US
dc.subject Hirshfeld surface en_US
dc.subject Hydrogen bonding en_US
dc.title Crystal structure and Hirshfeld surface analysis of ethyl 5-phenylisoxazole-3-carboxylate en_US
dc.type Article en_US
dc.relation.journal Acta Crystallographica Section E: Crystallographic Communications


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