Crystal structure, Hirshfeld surface analysis and DFT calculations of 7-bromo-2,3-di-hydro-pyrrolo[2,1-]quinazolin-9(1)-one.

The mol-ecular structure of the title compound, CHBrNO, is almost planar. The benzene and pyrimidine rings are essentially coplanar, with r.m.

Withanolides from L.

The compounds (17,20,22,24,25)-5β,6β:20,24-diep-oxy-4β,25-dihy-droxy-1-oxowith-2-en-26,22-olide and (20,22)-5α,14α,20-Trihy-droxy-1-oxo-6α,7α-ep-oxy-witha-2-enolide were isolated from a chloro-form extract of the aerial parts of L. (Solanaceae). Two products were isolated from the chromatographic separation extract.

Crystal structure and Hirshfeld surface analysis of bis-(6,7,8,9-tetra-hydro-11-pyrido[2,1-]quinazolin-5-ium) tetra-chlorido-zincate.

The title compound, (CHN)[ZnCl], is a salt with two symmetrically independent, essentially planar heterocyclic cations and a slightly distorted tetra-hedral chloro-zincate dianion. N-H⋯Cl hydrogen bonds link these ionic constituents into a discrete aggregate, which comprises one formula unit. The effect of hydrogen bonding is reflected in the minor distortions of the [ZnCl] moiety: distances between the cation and chlorido ligands engaged in classical hydrogen bonds are significantly longer than the others.

Structural insight from intermolecular interactions and energy framework analyses of 2-substituted 6,7,8,9-tetrahydro-11H-pyrido[2,1-b]quinazolin-11-ones.

The crystal structures of three mackinazolinone derivatives (2-amino-6,7,8,9-tetrahydro-11H-pyrido[2,1-b]quinazolin-11-one at room temperature, and 2-nitro-6,7,8,9-tetrahydro-11H-pyrido[2,1-b]quinazolin-11-one and N-(11-oxo-6,8,9,11-tetrahydro-7H-pyrido[2,1-b]quinazolin-2-yl)benzamide at 100 K) are explored using X-ray crystallography. To delineate the different intermolecular interactions and the respective interaction energies in the crystal architectures, energy framework analyses were carried out using the CE-B3LYP/6-31G(d,p) method implemented in the CrystalExplorer software. In the structures the different molecules are linked by C-H.

Crystal structures of 2-amino-2-oxoethyl 4-bromo-benzoate, 2-amino-2-oxoethyl 4-nitro-benzoate and 2-amino-2-oxoethyl 4-amino-benzoate monohydrate.

The title mol-ecules were synthesized by the reaction of 4-substituted sodium benzoates with chloro-acetic acid amide in the presence of di-methyl-formamide. The yields of 2-amino-2-oxoethyl 4-bromo-benzoate, CHBrNO, , 2-amino-2-oxoethyl 4-nitro-benzoate, CHNO, , and 2-amino-2-oxoethyl 4-amino-benzoate monohydrate, CHNO·HO, , are 86, 78 and 88%, respectively. The low yield of is explained by the reduced reactivity of the mol-ecule in a nucleophilic exchange reaction because of the negative induction and negative mesomeric effects of the nitro group on the benzene ring.