4-hydroxy-2H-1,2-benzothiazine-3-carbohydrazide 1,1-dioxide-oxalohydrazide (1:1): X-ray structure and DFT calculations

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dc.authoridArshad, Muhammad Nadeem/0000-0001-6812-7495
dc.authoridSahin, Onur/0000-0003-3765-3235
dc.authoridAsiri, Abdullah/0000-0001-7905-3209
dc.contributor.authorArshad, M. N.
dc.contributor.authorSahin, O.
dc.contributor.authorZia-ur-Rehman, M.
dc.contributor.authorKhan, I. U.
dc.contributor.authorAsiri, A. M.
dc.contributor.authorRafique, H. M.
dc.date.accessioned2025-03-23T19:31:43Z
dc.date.available2025-03-23T19:31:43Z
dc.date.issued2013
dc.departmentSinop Üniversitesi
dc.description.abstractThe title compound, 4-hydroxy-2H-1,2-benzothiazine-3-carbohydrazide 1,1-dioxide-oxalohydrazide (1:1), is determined using X-ray diffraction techniques and the molecular structure is also optimized at the B3LYP/6-31G(d,p) level using density functional theory (DFT). The asymmetric unit consists of four independent molecules. The oxalohydrazide molecules have the centre of symmetry at the mid-point of the central C-C bond. Each thiazine ring adopts a half-chair conformation. Intermolecular C-H...O, N-H...O and N-H...N hydrogen bonds produce R (2) (2) (10), R (2) (2) (13), R (3) (3) (12) and R (3) (3) (15) rings, which lead to one-dimensional polymeric chains. An extensive three-dimensional supramolecular network of N-H...N, N-H...O, C-H...O and O-H...O hydrogen bonds is responsible for crystal structure stabilization.
dc.description.sponsorshipHigher Education Commission of Pakistan under IRSIP scheme (PIN) [IRSIP-10-ps-02]
dc.description.sponsorshipM. N. Arshad acknowledges Higher Education Commission of Pakistan for providing scholarship under IRSIP scheme (PIN # IRSIP-10-ps-02) and also K Travis Holman Department of Chemistry, Georgetown University, Washington, DC, USA for providing lab facility.
dc.identifier.doi10.1134/S0022476613020224
dc.identifier.endpage442
dc.identifier.issn0022-4766
dc.identifier.issn1573-8779
dc.identifier.issue2
dc.identifier.scopus2-s2.0-84878714539
dc.identifier.scopusqualityQ3
dc.identifier.startpage437
dc.identifier.urihttps://doi.org/10.1134/S0022476613020224
dc.identifier.urihttps://hdl.handle.net/11486/5346
dc.identifier.volume54
dc.identifier.wosWOS:000319433400022
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPleiades Publishing Inc
dc.relation.ispartofJournal of Structural Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectX-ray diffraction analysis
dc.subjectbenzothiazine
dc.subjectoxalohydrazide
dc.subjectDFT
dc.subjectMulliken atomic charge
dc.subjectmolecular electrostatic potential
dc.title4-hydroxy-2H-1,2-benzothiazine-3-carbohydrazide 1,1-dioxide-oxalohydrazide (1:1): X-ray structure and DFT calculations
dc.typeArticle

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