Crystal structure of 5-(1,3-dithian-2-yl)-2H-1,3-benzodioxole

We thank Professor Regina H. A. Santos from IQSC–USP for the X-ray data collection. The Brazilian agencies CNPq (305626/2013-2 to JZS, 306121/2013-2 to IC and 308320/2010-7 to HAS), FAPESP (2012/00424-2 and 2013/21925-2) and CAPES are acknowledged for financial support.Peer reviewedPublisher PD

Structural systematics of aryl-1,3-dithiane derivatives: crystal and energy-minimised structures, and Hirshfeld surface analysis

The crystal structure analysis of three aryl-1,3-dithiane derivatives, with aryl=4-methylphenyl (1), 4-chlorophenyl (2) and 2,4-dichlorophenyl (3), shows the three molecules to have very similar conformations, with the aryl ring lying on an approximate mirror plane that bisects the dithiane ring which adopts a chair conformation; the energy-minimised structures are consistent with the experimental structures. The greater barrier to rotation about the methine-C–C(ipso) bond in 3, cf. 1 and 2, is related to unfavourable intramolecular S···Cl interactions in the putative transition state. The molecular packing in 1–3, while globally similar, are distinct, being based on combinations of identifiable C–H···π(arene), C–H···S and C–Cl···π(arene) interactions. The lack of isostructural relationships points to the significance of the identified intermolecular interactions to direct molecular packing

Design, Synthesis and Biological Activity of Small α-Aminoboron Containing Peptidomimetics

Antimicrobial peptides (AMPs) are a special group of small amphipathic peptides (which hold both hydrophilic and hydrophobic regions) composed of different amino acids and produced by all living organisms as a part of innate immunity. With the increasing microbial resistance to traditional antibiotics the need for unconventional therapeutic has become crucial. This thesis deals with the design and synthesis of a library of α-aminoboronic di- and tri- peptides and investigation of their biological activity against different bacteria strains, fungi and kinases in order to discover compounds that can further be developed into drugs. Preliminary results have provided a broad spectrum of data regarding structure-activity relationship of synthesized peptides and several new potential therapeutics have been discovered

(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-2-phenyl-4,6-methano-1,3,2-benzodioxaborole

The molecule of the title compound, C16H21BO2, comprises a chiral fused tricyclic system containing five-membered (1,3,2-dioxaborolane), six-membered (cyclohexane) and four-membered (cyclobutane) rings. The 1,3,2-dioxaborolane ring is almost planar (r.m.s. deviation = 0.035 Å), and the syn H and Me substituents at this ring are in an eclipsed conformation. The cyclohexane and cyclobutane rings adopt sofa and butterfly conformations, respectively. The B atom has a trigonal-planar configuration (sum of the bond angles = 360.0°). The phenyl ring is practically coplanar with the 1,3,2-dioxaborolane ring [dihedral angle between the ring planes = 1.96 (8)°]. The absolute structure was determined from the known configuration of (+)-pinanediol which was used in the synthesis. In the crystal, weak C-H...[pi](Ph) interactions occur

Crystal structure of 2-(3-nitrophenyl)-1,3-dithiane

In the title compound, C10H11NO2S2, the 1,3-dithiane ring has a chair conformation with the 1,4-disposed C atoms being above and below the remaining four atoms. The nitrobenzene substituent occupies an equatorial position and forms a dihedral angle of 88.28 (5)° with the least-squares plane through the 1,3-dithiane ring. The nitro group is twisted out of the plane of the benzene ring to which it is connected, forming a dihedral angle of 10.12 (3)°. In the crystal, molecules aggregate into supramolecular zigzag chains (glide symmetry along the c axis) via nitro–benzene N—O...π [N—O...Cg(benzene) = 3.4279 (18) Å and angle at O = 93.95 (11)°] interactions. The chains pack with no specific intermolecular interactions between them