trans-​(±)​-​2-​(4-​Methoxyphenyl)​-​4-​oxo-​2,​3,​4,​5-​tetrahydro-​1,​5-​benzothiazepin-​3-​yl acetate

The title compd., C18H17NO4S, is a diltiazem-​related compd. The mol. packing is predominantly stabilized by H bonding; amide groups H bond with adjacent mols. to form centrosym. dimers. The seven-​membered ring is distorted, showing a twist-​boat conformation. The benzene ring is planar but the methoxyphenyl ring deviates significantly from planarity. The relative configuration of the methoxyphenyl and acetoxy groups is gauche. Crystallog. data and at. coordinates are given

Synthesis, Crystal structure, DFT calculations and antimicrobial activity of 4-(4-fluoro-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester

The title compound was synthesized and confirmed by FT-IR, 1H, 13C NMR analysis. The molecular structure of the compound was precisely determined by Single Crystal X-ray Diffraction (SC-XRD) analysis. The crystalized compound shows P21/C & monoclinic crystal system with cell parameters a = 9.7768 (5), b = 7.4005(3) and c = 24.8099 (12), β=93.734(2)°.The structural and electronic properties of the compound were carried out by Density Functional Theory (DFT) calculations. The compound exhibited H-bonding between N1-H1A-O1 with bond distance 2.98(7) A°).The energy gap Egap 4.53eV and Egap= 4.34eV for crystal and DFT method respectively. The molecular orbitals energies were studied through Highest Unoccupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) analysis. The softness and hardness of the molecule was studied through Global Chemical Reactivity Descriptors (GCRD). The electrophilic and nucleophilic characters were studied through Molecular Electrostatic Potential (MEP) studies. The antimicrobial studies were carried out by in-vitro method against 6 microorganisms

Synthesis, Characterization, Crystal Structure of 4-(4-Bromo-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic Acid Diethyl Ester: Hirshfeld Surface Analysis and DFT Calculations

The title compound dihydro-pyridine was synthesized and structure is established by FT-IR, 1H NMR, and 13C NMR spectral analysis. The SC-XRD analysis has been carried out for the determination of molecular structure and its disclosed that crystal relates to monoclinic crystal phase, P21/n1 space group and cell parameters are a= 10.2314(2), b = 7.5215(1), c = 24.5475(4), α = 90, β = 97.921(1)° γ = 90 with 0.34 x 0.33 x 0.30 crystal size. The crystal lattice exhibits inter-molecular H-bonding between N1—H1A—O1. Further inter contacts of the crystal lattice were determined by 3-D Hirshfeld surface (HSA) as well as percentage of contributions have been computed through 2D finger plot depiction. Moreover, bond length, bond angle and torsion angles have been correlated to respective output results of B3LYP/6-311++G(d,p). The electrophilic and nucleophilic characters have been studied through molecular electrostatic potential (MEP) analysis. © 2020 NIODC. All rights reserved ©2022 National Information and Documentation Center (NIDOC).We record our sincere thanks to the (CIMF), Periyar University, Salem for providing the facilities for single crystal XRD analysis and SAIF-VIT for providing 1H, 13C NMR analysis. The authors also thanks to Jamal instrumentation facility (JIF), Post Graduate and Research Department of Chemistry, Jamal Mohamed College, Tiruchirappalli for providing necessary lab facilities

(±)-2-[Hydroxy(4-methoxyphenyl)methyl]-2H-1,4-benzothiazin-3(4H)-one hydrate

The title compound, C16H15NO3S.H2O, is a derivative of benzothiazine. The molecular packing is stabilized by a three-dimensional hydrogen-bonding network. The benzothiazine ring is distorted, showing a half-chair conformation. The benzene ring is planar, but the methoxy group deviates significantly from planarity. A pair of intermolecular hydrogen bonds forms a centro-symmetric dimer in the crystal. There are intermolecular hydrogen bonds with a water molecule. The hydroxy(4-methoxyphenyl)methyl group and carbonyl O(20) atom are pseudo-equatorial with respect to the benzothiazine ring

Crystal Density Prediction, Charge Density Distribution and the Explosive Properties of the Highly Energetic Molecule 2-Methyl-5-nitramino-tetrazole: a DFT and AIM Study

The ab initio crystal density, bond topological and explosive properties of the energetic molecule 2-methyl-5-nitraminotetrazole (MNAT) have been calculated by the MOLPAK/PMIN software and the AIM theory. The density predicted from the crystal structure simulation almost matches the experimental density. The geometrical parameters of the molecule lifted from the crystal structure are in very close agreement with the reported X-ray molecular structure. The bond topological analysis predicts a signifcantly low bond electron density, as well as a less Laplacian of electron density, for the N–NO2 bond. The Laplacian for the bond to the attached methyl group, the C(2)–N(2) bond, is also found to be less negative; the less negative values of the Laplacian confrms that these are the weakest bonds in the molecule. The impact sensitivity (h50) of the molecule has been calculated, and is almost equal to the reported experimental value. The sensitivity of the molecule was also estimated from the electrostatic imbalance parameter and has the value ν = 0.242. The isosurface of the electrostatic potential of the molecule displays a high negative electrostatic potential region around the tetrazole ring and the nitramine N–N bond, which are the possible reactive locations in the molecule

cis-(±)-3-acetoxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5- benzothiazepine 1-oxide

The title compound, C18H17NO5S, is a drug intermediate of diltiazem. The molecular packing is stabilized by hydrogen bonding between polar atoms and van der Waals interactions between non-polar atoms. The seven-membered ring is distorted, showing a twist-boat conformation. The relative orientation of the methoxyphenyl and acetoxy groups is cis, with the methoxyphenyl group adopting an axial position in the molecule, while the sulfoxide O atom is in an equatorial position

Crystal and molecular structure of (9R)-10,11-dihydro-6′-methoxy-cinchonan-9-ol-4-chlorobenzoate hydrochloride

The crystal structure of the title compound has been determined by single crystal X-ray diffraction methods. C 27H 29N 2O 3Cl.HCl is one of the cinchona alkaloids. It crystallizes in the space group P2 12 12 1 with a = 11.745(3), b = 12.353(6), c = 17.253(6) Å and Z = 4. The structure was refined to a final R value of 0.062 for 2155 observed reflections. The C-N distances are unequal in the quinoline ring system. In quinulidine ring, the bonds around N are more tetrahedral. The spatial arrangement and torsion angles show the open conformation of the molecule. The molecular packing is stabilized by hydrogen bonding

(±)-trans-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1, 5-benzothiazepine 1-oxide

The title compound, C16H15NO4S, is a drug intermediate of diltiazem. The molecular packing is stabilized by hydrogen bonding. The seven-membered ring is distorted showing a twist-boat conformation. The benzene ring is planar, but the methoxyphenyl ring deviates significantly from planarity. The methoxyphenyl and hydroxy groups are gauche oriented with respect to one another. The methoxyphenyl group is axial and the carbonyl O atom is pseudo-axial to the seven-membered ring