Three trithiadiazepines and a trithiatriazepine. Issue 1 (15th January 2014)

• Record Type: Journal Article
• Authors: Jones, Ray
• Is Part Of: Acta crystallographica. Volume 70:Issue 1(2014:Jan.)
• Page Start: 60
• Page End: 66
• Publication Date: 2014-01-15
• Subjects: Crystallography -- Periodicals; Crystals -- Periodicals; 548.3
• DOI: 10.1107/S2053229613033287
• Languages: English
• ISSNs: 2053-2296

Abstract

<abstract abstract-type="main" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <p>The structures of 6‐nitro‐1, 3λ⁴δ², 5, 2, 4‐trithiadiazepine [C₂HN₃O₂S₃, (<bold>1</bold>)], 6, 7‐dinitro‐1, 3λ⁴δ², 5, 2, 4‐trithiadiazepine [C₂N₄O₄S₃, (<bold>2</bold>)], 1, 3λ⁴δ², 5, 2, 4‐trithiadiazepine‐6, 7‐dicarbonitrile [C₄N₄S₃, (<bold>3</bold>)] and 7‐acetyl‐1, 3λ⁴δ², 5, 2, 4, 6‐trithiatriazepine [C₃H₃N₃OS₃, (<bold>4</bold>)] presented here include the most precise determinations of these seven‐membered 10 π‐electron aromatic ring systems published to date. Both (<bold>2</bold>) and (<bold>3</bold>) are sited around crystallographic twofold axes with half a molecule per asymmetric unit. Comparison with other published derivatives of these rings reveals the effect of substituents on bonding, conformations and intermolecular interactions, including π‐stacking. The deformation density analysis of (<bold>2</bold>) is consistent with the expected bonding electron density from other theoretical and experimental studies.</p> </abstract>