Synthesis, crystal structure and Hirshfeld surface analysis of (1-benzimidazol-2-yl)(morpholin-4-yl)methane-thione.

The title compound, CHNOS, was synthesized the Willgerodt-Kindler method. The benzimidozole moiety is essentially planar (r.m.

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.

Crystal structure and Hirshfeld surface analysis of 3-methyl-4-oxo--phenyl-3,4-di-hydro-quinazoline-2-carbo-thio-amide.

The asymmetric unit of the title compound, CHNOS, comprises two mol-ecules ( and ) with similar conformations that differ mainly in the orientation of the phenyl group relative to the rest of the mol-ecule, as expressed by the C-N-C-C torsion angle of 49.3 (3)° for mol-ecule and of 5.4 (3)° for mol-ecule .

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 structure, Hirshfeld surface analysis and energy framework study of 6-formyl-7,8,9,11-tetra-hydro-5-pyrido[2,1-]quinazolin-11-one.

At 100 K, the title compound, CHNO, crystallizes in the ortho-rhom-bic space group 2 with two very similar mol-ecules in the asymmetric unit. An intra-molecular N-H⋯O hydrogen bond leads to an (6) graph-set motif in each of the mol-ecules. Inter-molecular π-π stacking and C=O⋯π inter-actions involving the aldehyde O atoms link mol-ecules into stacks parallel to [100].

Stereochemistry of the methyl-idene-bridged quinazoline-iso-quinoline alkaloid 3-{[6,7-dimeth-oxy-1-(4-nitro-phen-yl)-1,2,3,4-tetra-hydro-isoquinolin-2-yl]methyl-idene}-1,2,3,9-tetra-hydro-pyrrolo-[2,1-]quinazolin-9-one methanol monosolvate.

Two potentially bioactive fragments, namely a tricyclic quinazoline derivative with an exocyclic alkene moiety and a substituted iso-quinoline, are coupled to give 3-{[6,7-dimeth-oxy-1-(4-nitro-phen-yl)-1,2,3,4-tetra-hydro-isoquinolin-2-yl]methyl-idene}-1,2,3,9-tetra-hydro-pyrrolo-[2,1-]quinazolin-9-one. The target product crystallizes as a methanol solvate, CHNO·CHO, and is configured. The alternative isomer would necessarily imply either considerable twist about the central double bond or very unfavourable intra-molecular contacts between sterically more demanding substituents.

()-6-(Furan-2-yl-methyl-idene)-6,7,8,9-tetra-hydro-pyrido[2,1-]quinazoline-11-thione.

A quinazolinthione, CHNOS, was synthesized by the condensation reaction of 6,7,8,9-tetra-hydro-11-pyrido[2,1-]quinazolin-11-thione with furfural. The mol-ecule crystallizes in the monoclinic system ( space group) and has an configuration with respect to the exocyclic C=C bond. In the crystal, mol-ecules are linked through C-H⋯π(furan) inter-actions, forming zigzag chains propagating along the [001] direction.

Synthesis of 2-(2-hydroxyethyl)-1-(2-hydroxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline and pseudosymmetry in its crystal structure.

Natural and synthetic isoquinoline alkaloids display a wide variety of potent biological activities. The title 1-aryl-2-hydroxyethyl-1,2,3,4-tetrahydroisoquinoline, C19H23NO4, crystallizes with two molecules in the asymmetric unit related by pseudo-translation but differing only slightly in conformation. The pseudosymmetry is also reflected in the diffraction pattern.

(1α,8β)-6β-Benzo-yloxy-6-dehydroxy-heteratisine from Aconitum zeravschanicum.

The title compound, C(29)H(37)NO(6), was isolated from Aconitum zeravschanicum and exhibits anti-arhythmic activity. It is a derivative of the diterpenoid alkaloid heteratisine and as such the core framework of the mol-ecule contains four six-membered, three seven-membered and one five-membered ring. The chair conformation of one of the meth-oxy-substituted six-membered rings is different from that observed in heteratisine hydro-bromide monohydrate.

8β-Acet-oxy-14α-benzo-yloxy-N-ethyl-3α,10β,13β,15α-tetra-hydr-oxy-1α,6α,16β-trimeth-oxy-4β-(methoxy-methyl-ene)aconitane: aconifine from Aconitum karakolicum Rapaics.

The title compound, C(34)H(47)NO(12), is the norditerpenoid alkaloid aconifine isolated from the leaves and tubers of Aconitum karakolicum Rapaics. It has a lycoctonine carbon skeleton and contains four six-membered rings and two five-membered rings; its geometry is similar to that observed in other lycoctonine-type diterpenoid alkaloids. There are two intra-molecular O-H⋯O hydrogen bonds which close five- and seven-membered pseudo-rings, respectively.