The crystal structure of 3,3′-disulfanediyldi(1H-1,2,4-triazol-5-amine) monohydrate, C4H8N8OS2

Khayrullaev, Giyosiddin; Torambetov, Batirbay; Kadirova, Shakhnoza; Vaksler, Yevhenii

doi:10.1515/ncrs-2022-0519

Zeitschrift Für Kristallographie - New Crystal Structures

2022

DOI: 10.1515/ncrs-2022-0519

|View full text |Cite

The crystal structure of 3,3′-disulfanediyldi(1H-1,2,4-triazol-5-amine) monohydrate, C₄H₈N₈OS₂

Giyosiddin Khayrullaev

Batirbay Torambetov

Shakhnoza Kadirova

et al.

Abstract: C4H8N8OS2, triclinic, P 1 ‾ $P\overline{1}$ (no. 2), a = 7.4377(5) Å, b = 7.5032(5) Å, c = 10.0964(6) Å, α = 91.481(5)°, β = 108.906(5)°, … Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

Publication Types

Select...

Article1

Relationship

Self Cite0

Independent1

Authors

Journals

Cited by 1 publication

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Deciphering the Importance of Weak CH^…O and CH^…π Interactions in S‐Propyl (E)‐2‐(1,1‐Dioxido‐2‐Propylbenzo[d]Isothiazol‐3(2H)‐ylidene)‐1‐Propylhydrazine‐1‐Carbothioate: An Experimental and Theoretical Approach

Ahmed,

Kashif,

Tahir

et al. 2024

J of Physical Organic Chem

View full text Add to dashboard Cite

The title compound, C17H25N3O3S2, hereafter 1, has been prepared and fully characterized by FTIR, 1H NMR and 13C NMR. Its crystal structure was determined by single‐crystal X‐ray diffraction. The crystal packing is stabilized by weak CH···O and CH···π interactions. The CLP‐Pixel method was used to quantify the energetically significant molecular dimers. The intermolecular contacts were identified and quantified using Hirshfeld surfaces (HS) and the corresponding fingerprint plots. The main contributions to the HS of 1 come from HH, OH/HO and CH/HC contacts, which cover about 93% of the total HS surface. The enrichment ratios showed that the favorable contacts accountable for the crystal packing are consistent with their contributions to the HS. Interaction region indicator (IRI) analysis was used to visualize the location and type of intermolecular contacts, allowing identify the CH···O contacts as van der Waals interactions. To visualize the 3D topology of interactions in the crystal structure, interaction energy values were used to construct energy framework diagrams, which showed that the dispersion energy dominates over other interaction energies, as expected for crystal packing governed by weak interactions. Finally, a combination of MEP surface, QTAIM and NCIplot analysis energetically confirmed the existence of CH···O and O···O dichalcogen interactions.

show abstract

Deciphering the Importance of Weak CH^…O and CH^…π Interactions in S‐Propyl (E)‐2‐(1,1‐Dioxido‐2‐Propylbenzo[d]Isothiazol‐3(2H)‐ylidene)‐1‐Propylhydrazine‐1‐Carbothioate: An Experimental and Theoretical Approach

Ahmed,

Kashif,

Tahir

et al. 2024

J of Physical Organic Chem

View full text Add to dashboard Cite

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

The crystal structure of 3,3′-disulfanediyldi(1H-1,2,4-triazol-5-amine) monohydrate, C₄H₈N₈OS₂

Abstract: C4H8N8OS2, triclinic, P 1 ‾ $P\overline{1}$ (no. 2), a = 7.4377(5) Å, b = 7.5032(5) Å, c = 10.0964(6) Å, α = 91.481(5)°, β = 108.906(5)°, … Show more

Cited by 1 publication

References 30 publications

Deciphering the Importance of Weak CH^…O and CH^…π Interactions in S‐Propyl (E)‐2‐(1,1‐Dioxido‐2‐Propylbenzo[d]Isothiazol‐3(2H)‐ylidene)‐1‐Propylhydrazine‐1‐Carbothioate: An Experimental and Theoretical Approach

Deciphering the Importance of Weak CH^…O and CH^…π Interactions in S‐Propyl (E)‐2‐(1,1‐Dioxido‐2‐Propylbenzo[d]Isothiazol‐3(2H)‐ylidene)‐1‐Propylhydrazine‐1‐Carbothioate: An Experimental and Theoretical Approach

Contact Info

Product

Resources

About

The crystal structure of 3,3′-disulfanediyldi(1H-1,2,4-triazol-5-amine) monohydrate, C4H8N8OS2

Abstract: C4H8N8OS2, triclinic, P 1 ‾ $P\overline{1}$ (no. 2), a = 7.4377(5) Å, b = 7.5032(5) Å, c = 10.0964(6) Å, α = 91.481(5)°, β = 108.906(5)°, … Show more

Cited by 1 publication

References 30 publications

Deciphering the Importance of Weak CH…O and CH…π Interactions in S‐Propyl (E)‐2‐(1,1‐Dioxido‐2‐Propylbenzo[d]Isothiazol‐3(2H)‐ylidene)‐1‐Propylhydrazine‐1‐Carbothioate: An Experimental and Theoretical Approach

Deciphering the Importance of Weak CH…O and CH…π Interactions in S‐Propyl (E)‐2‐(1,1‐Dioxido‐2‐Propylbenzo[d]Isothiazol‐3(2H)‐ylidene)‐1‐Propylhydrazine‐1‐Carbothioate: An Experimental and Theoretical Approach

Contact Info

Product

Resources

About

The crystal structure of 3,3′-disulfanediyldi(1H-1,2,4-triazol-5-amine) monohydrate, C₄H₈N₈OS₂

Deciphering the Importance of Weak CH^…O and CH^…π Interactions in S‐Propyl (E)‐2‐(1,1‐Dioxido‐2‐Propylbenzo[d]Isothiazol‐3(2H)‐ylidene)‐1‐Propylhydrazine‐1‐Carbothioate: An Experimental and Theoretical Approach

Deciphering the Importance of Weak CH^…O and CH^…π Interactions in S‐Propyl (E)‐2‐(1,1‐Dioxido‐2‐Propylbenzo[d]Isothiazol‐3(2H)‐ylidene)‐1‐Propylhydrazine‐1‐Carbothioate: An Experimental and Theoretical Approach