Bruceolline J: 2-hydroxy-3,3-dimethyl-2,3-dihydrocyclopenta[b]indol-1(4H)-one

The 12-membered cyclopenta[b]indole ring system in the title compound, C13H13NO2, deviates only slightly from planarity (r.m.s. deviation = 0.051 Å). In the crystal, N—H...O and O—H...O hydrogen bonds link the molecules into sheets parallel to (100). The five-membered cyclopentanone ring is in slightly distorted envelope conformation with the C atom bearing the hydroxy substituent as the flap

Crystal structure of (E)-2-fluorobenzaldehyde (pyridin-2-yl)hydrazone

The title compound, C12H10FN3, is approximately planar: the dihedral angles between the mean plane of the central N—N=C spacer unit and the fluorobenzene and pyridine rings are 14.50 (13) and 4.85 (15)°, respectively, while the dihedral angle between the aromatic rings is 16.29 (6)°. The F atom lies at the same side of the molecule as the N atom of the pyridine ring. In the crystal, inversion dimers linked by pairs of N—H...N hydrogen bonds generate R22(8) loops. Molecules related by translation in the a direction are linked by two π–π stacking interactions involving pairs of benzene rings and pairs of pyridine rings. In each case, the ring-centroid separation is 3.8517 (9) Å. Two chains of this type pass through each unit cell, but there are no direction-specific interactions between adjacent chains

Crystal structure of 2-chloro-3-(di­meth­­oxy­meth­yl)-6-meth­­oxy­quinoline

The title compound, C13H14ClNO3, crystallizes with Z′ = 2 in the space group Pca21, but a search for possible additional crystallographic symmetry found none. However, the crystal structure exhibits pseudosymmetry as the two independent mol­ecules are related by an approximate but non-crystallographic inversion located close to (0.38, 0.26, 1/2) in the selected asymmetric unit, and the structure exhibits partial inversion twinning. The approximate inversion relationship between the two mol­ecules in the selected asymmetric unit is clearly shown by comparison of the relevant torsion angle in the two mol­ecules; the corresponding torsion angles have similar, although not identical magnitudes but with opposite signs. The mean planes of the quinoline rings in the two independent mol­ecules are almost parallel, with a dihedral angle of only 0.16 (3)° between them, and the mutual orientation of these rings permits significant π–π stacking inter­actions between them [centroid–centroid distances = 3.7579 (15) and 3.7923 (15) Å]. In addition, the bimolecular aggregates which are related by translation along [010] are linked by a further π–π stacking inter­action [centroid–centroid distance = 3.7898 (15) Å], so forming a π-stacked chain running parallel to [010]. However, there are no C—H⋯N hydrogen bonds in the structure nor, despite the number of independent aromatic rings, are there any C—H⋯π hydrogen bonds; hence there are no direction-specific inter­actions between adjacent π-stacked chains

Isolation, characterization, crystal structure, free radical scavenging- and computational studies of 9-[-4(propan-2-yl)pheny]-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione from Garcinia kola seeds

ceylan, umit/0000-0002-1461-9889WOS: 000403855700047A new crystallographic form of a pure xanthenedione derivative (11'), C22H24O3, was isolated from the hexane extract of the seeds of Garcinia kola. The structure of the compound was determined on the basis of FTIR and NMR spectroscopy and confirmed by single-crystal X-ray diffraction analysis. The compound crystallized as C22H24O3 H2O H3O+ Cl-, as the result of the extraction process, adopts monoclinic, space group P21/n (no. 14) and is stabilized by OW-H center dot center dot center dot OW, OW-H center dot center dot center dot Cl, C-H center dot center dot center dot OW, C-H center dot center dot center dot Cl intramolecular hydrogen bonds and weak OW-H center dot center dot center dot O, C-H center dot center dot center dot O, intermolecular interactions forming a 3-D supramolecular structure. The molecular property of the pure xanthene derivative, C22H24O3, has also been investigated using the density functional theory (DFT) method. The calculated IR, H-1 and C-13 data were found to be in good agreement with experimental values. The compound C22H24O3 showed weak DPPH radical scavenging activity with IC50 value of 2.37 +/- 0.08 mg/ml. (C) 2017 Elsevier B.V. All rights reserved.NSF-MRI programNational Science Foundation (NSF)NSF - Office of the Director (OD) [CHE-1039027]JPJ acknowledges the NSF-MRI program (grant No. CHE-1039027) for funds to purchase the X-ray diffractometer

Crystal structure of 2-[2-(hydroxyimino)-1-phenylpropylidene]-N-phenylhydrazinecarbothioamide

In the title compound, C16H16N4OS, an intramolecular C—H...S hydrogen bond is observed. With the exception of the phenyl ring of the phenylpropylidene unit, the remainder of the molecule has an almost planar skeleton with an r.m.s. deviation of 0.121 (5) Å from the plane through the remaining 16 atoms. In the crystal O—H...N hydrogen bonds are observed between the terminal hydroxyimino groups, forming inverson dimers with R22(6) graph-set motifs. Additional C—H...N contacts stack the dimers along [100]. While no π—π interactions are present, weak C—H...O and O—H...Cg interactions are also observed and help stabilize the crystal packing

The crystal structure of 3-chloro-2-(4-methyl­phenyl)-2H-pyrazolo­[3,4-b]quinoline

In the mol­ecule of 3-chloro-2-(4-methyl­phen­yl)-2H-pyrazolo­[3,4-b]quinoline, C17H12ClN3, (I), the dihedral angle between the planes of the pyrazole ring and the methyl­ated phenyl ring is 54.25 (9)°. The bond distances in the fused tricyclic system provide evidence for 10-π delocalization in the pyrazolo­pyridine portion of the mol­ecule, with diene character in the fused carbocyclic ring. In the crystal, mol­ecules of (I) are linked by two independent C—H⋯N hydrogen bonds, forming sheets containing centrosymmetric R22(16) and R64(28) rings, and these sheets are all linked together by π–π stacking inter­actions with a ring-centroid separation of 3.5891 (9) Å

Microwave-assisted synthesis, structural characterization, DFT studies, antibacterial and antioxidant activity of 2-methyl-4-oxo-1,2,3,4-tetrahydroquinazoline-2-carboxylic acid

WOS: 000424717800065In the present study a new tetrahydroquinazoline-2-carboxylic, C10H10N2O3, 1', was synthesized and its structure was characterized by elemental analysis, IR, H-1 NMR, C-13 NMR data and high-resolution mass spectrometry. The spectral results are in line with the proposed structure. Single crystal X-ray structural analysis of the compound showed that the crystal structure adopts a monoclinic space group P2(1)/c, with the packing of the molecule stabilized by C=O... ...H-O, N-H....O=C-O-intermolecular hydrogen bonding. The theoretical geometrical parameters of the compound have been calculated using density functional (DFT) and time-dependent density functional (TD-DFT) theory methods and have been used to predict the thermodynamic one-electron redox potential and the electronic absorption property of the compound. The theoretical characterization matched the experimental measurements, showing a good correlation. The calculated HOMO-LUMO gap (4.79 eV) suggests that compound 1' could be a potential antioxidant The synthesized compound was screened for its in vitro antimicrobial activity against selected bacterial strains and antioxidant activity using the TAC, FRAP, NO and ABTS models. In vitro antioxidant activity of 1' showed a moderate activity, but weaker scavenging activity than the standards of ascorbic acid and trolox. Results of the antibacterial activity of the tested compound showed that it possesses a higher activity against Bacillus anthracis, Bacillus cereus, Bacillus polymyxa, Bacillus subtilis and Staphylococcus aureus than the two standard drugs, streptomycin and tetracycline, and better activity than tetracycline against Escherichia doll. (C) 2017 Elsevier B.V. All rights reserved.Central Science Laboratory, Obafemi Awolowo University, Ile-Ife; NSF-MRI programNational Science Foundation (NSF)NSF - Office of the Director (OD) [CHE-1039027]We would like to acknowledge the support of the Central Science Laboratory, Obafemi Awolowo University, Ile-Ife. JPJ acknowledges the NSF-MRI program (grant No. CHE-1039027) for funds to purchase the X-ray diffractometer

2-[1-(2-Hydroxy-4-methoxyphenyl)ethylidene]-N-methylhydrazinecarbothioamide

In the title compound, C11H15N3O2S, the dihedral angle between the mean planes of the benzene ring and hydrazinecarbothioamide group is 9.2 (1)°. An intramolecular O—H...N hydrogen bond is observed, serving to maintain an approximately planar conformation for the molecule. In the crystal, inversion dimers linked by C—H...O interactions occur. Further C—H...O contacts link dimers into (010) chains