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2-[(1 E )-[( Z )-2-({[(1 Z )-[( E )-2-[(2-Hy-droxy-phen-yl)methyl-idene]hydrazin-1-yl-idene]({[(4-methyl-phen-yl)meth-yl]sulfan-yl})meth-yl]disulfan-yl}({[(4-methyl-phen-yl)meth-yl]sulfan-yl})methyl-idene)hydrazin-1-yl-idene]meth-yl]phenol: crystal structure, Hirshfeld surface analysis and computational study.

التفاصيل البيبلوغرافية
العنوان: 2-[(1 E )-[( Z )-2-({[(1 Z )-[( E )-2-[(2-Hy-droxy-phen-yl)methyl-idene]hydrazin-1-yl-idene]({[(4-methyl-phen-yl)meth-yl]sulfan-yl})meth-yl]disulfan-yl}({[(4-methyl-phen-yl)meth-yl]sulfan-yl})methyl-idene)hydrazin-1-yl-idene]meth-yl]phenol: crystal structure, Hirshfeld surface analysis and computational study.
المؤلفون: Paulus G; Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, UPM, Serdang 43400, Malaysia., Kwong HC; Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, UPM, Serdang 43400, Malaysia., Crouse KA; Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, UPM, Serdang 43400, Malaysia., Tiekink ERT; Research Centre for Crystalline Materials, School of Science and Technology, Sunway University, 47500 Bandar Sunway, Selangor Darul Ehsan, Malaysia.
المصدر: Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2020 Jul 10; Vol. 76 (Pt 8), pp. 1245-1250. Date of Electronic Publication: 2020 Jul 10 (Print Publication: 2020).
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: John Wiley & Sons Ltd Country of Publication: England NLM ID: 101648987 Publication Model: eCollection Cited Medium: Print ISSN: 2056-9890 (Print) NLM ISO Abbreviation: Acta Crystallogr E Crystallogr Commun Subsets: PubMed not MEDLINE
أسماء مطبوعة: Original Publication: West Sussex : John Wiley & Sons Ltd. [2015]-
مستخلص: The complete mol-ecule of the title hydrazine carbodi-thio-ate derivative, C 32 H 30 N 4 O 2 S 4 , is generated by a crystallographic twofold axis that bis-ects the di-sulfide bond. The mol-ecule is twisted about this bond with the C-S-S-C torsion angle of 90.70 (8)° indicating an orthogonal relationship between the symmetry-related halves of the mol-ecule. The conformation about the imine bond [1.282 (2) Å] is E and there is limited delocalization of π-electron density over the CN 2 C residue as there is a twist about the N-N bond [C-N-N-C torsion angle = -166.57 (15)°]. An intra-molecular hydroxyl-O-H⋯N(imine) hydrogen bond closes an S (6) loop. In the crystal, methyl-ene-C-H⋯π(tol-yl) contacts assemble mol-ecules into a supra-molecular layer propagating in the ab plane: the layers stack without directional inter-actions between them. The analysis of the calculated Hirshfeld surfaces confirm the importance of H⋯H contacts, which contribute 46.7% of all contacts followed by H⋯C/C⋯H contacts [25.5%] reflecting, in part, the C-H⋯π(tol-yl) contacts. The calculation of the inter-action energies confirm the importance of the dispersion term and the influence of the stabilizing H⋯H contacts in the inter-layer region.
(© Paulus et al. 2020.)
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فهرسة مساهمة: Keywords: DFT; Hirshfeld surface analysis; Schiff base; crystal structure; hydrazine carbodi­thio­ate; hydrogen bonding
تواريخ الأحداث: Date Created: 20200827 Latest Revision: 20231111
رمز التحديث: 20240628
مُعرف محوري في PubMed: PMC7405575
DOI: 10.1107/S2056989020008762
PMID: 32844007
قاعدة البيانات: MEDLINE
الوصف
تدمد:2056-9890
DOI:10.1107/S2056989020008762