Cardoso, Laura N. F. and Nogueira, Thais C. M. and Wardell, James L. and Wardell, Solange M. S. V. and Souza, Marcus V. N. de and Jotani, Mukesh M. and Tiekink, Edward R. T. * (2016) N′-[(1E)-(5-Nitrofuran-2-yl)methylidene]thiophene-2-carbohydrazide: crystal structure and Hirshfeld surface analysis. Acta Crystallographica Section E Crystallographic Communications, 72 (7). pp. 1025-1031. ISSN 2056-9890
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Abstract
In the title carbohydrazide, C10H7N3O4S, the dihedral angle between the terminal five-membered rings is 27.4 (2)°, with these lying to the same side of the plane through the central CN2C(=O) atoms (r.m.s. deviation = 0.0403 Å), leading to a curved molecule. The conformation about the C=N imine bond [1.281 (5) Å] is E, and the carbonyl O and amide H atoms are anti. In the crystal, N-H...O hydrogen bonds lead to supramolecular chains, generated by a 41 screw-axis along the c direction. A three-dimensional architecture is consolidated by thienyl-C-H...O(nitro) and furanyl-C-H...O(nitro) interactions, as well as [pi]-[pi] interactions between the thienyl and furanyl rings [inter-centroid distance = 3.515 (2) Å]. These, and other, weak intermolecular interactions, e.g. nitro-N-O...[pi](thienyl), have been investigated by Hirshfeld surface analysis, which confirms the dominance of the conventional N-H...O hydrogen bonding to the overall molecular packing.
| Item Type: | Article |
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| Additional Information: | First and 2nd authors are with Fundac¸ao¨ Oswaldo Cruz, Instituto de Tecnologia em Fa´rmacos-Far Manguinhos, Rio de Janeiro; 3rd author is with aFundac¸ao¨ Oswaldo Cruz, Instituto de Tecnologia em Fa´rmacos-Far Manguinhos, Rio de Janeiro and Department of Chemistry, University of Aberdeen; 4th author is with CHEMSOL; 5th & 6th authors are with Department of Physics, Bhavan’s Sheth R. A. College of Science, Ahmedabad; 7th author is with Research Centre for Crystalline Materials, Faculty of Science and Technology, Sunway University |
| Uncontrolled Keywords: | crystal structure; carbohydrazide; hydrogen bonding; conformation; Hirshfeld surface analysis |
| Subjects: | Q Science > QD Chemistry |
| Divisions: | Others > Non Sunway Academics Sunway University > School of Engineering and Technology [formerly School of Science and Technology until 2020] > Research Centre for Crystalline Materials moved to SMLS wef 2021 |
| Depositing User: | Ms. Molly Chuah |
| Related URLs: | |
| Date Deposited: | 31 Oct 2017 04:01 |
| Last Modified: | 07 Oct 2020 10:01 |
| URI: | http://eprints.sunway.edu.my/id/eprint/644 |
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