1,4-Di-methyl-piperazine-2,3-dione.

In the title compound, CHNO, the piperazine-2,3-dione ring adopts a half-chair conformation. In the crystal, the mol-ecules are linked by weak C-H⋯O hydrogen bonds, forming (010) sheets.

(1-Benzo-diazol-2-ylmeth-yl)di-ethyl-amine.

In the crystal of the title compound, CHN, the mol-ecules are linked by N-H⋯N hydrogen bonds, generating a (4) chain extending along the -axis direction. One of the ethyl groups is disordered over two sets of sites with a refined occupancy ratio of 0.582 (15):0.

In silico and in vitro studies for the identification of small molecular inhibitors from Euphorbia hirta Linn for rheumatoid arthritis: targeting TNF-α-mediated inflammation.

Rheumatoid arthritis (RA) is a chronic systemic autoimmune disease that is now potentially lethal and has a significant detrimental influence on people's daily lives by affecting bone joints. Inflammation plays a vital role in this type of autoimmune disorder. In rheumatoid arthritis, long-term production of pro-inflammatory cytokines such as tumor necrosis factor-α (TNF-α) and interleukin-1 (IL-1) stimulates the immune system against cells in bone joints and helps to develop the pathogenesis of rheumatoid arthritis.

2-(10-Bromo-anthracen-9-yl)--phenyl-aniline.

In the title compound, CHBrN, the central benzene ring makes dihedral angles with its adjacent anthracene ring system and pendant benzene ring of 87.49 (13) and 62.01 (17)°, respectively.

10-Bromo-,-di-phenyl-anthracen-9-amine.

In the title compound, CHBrN, the dihedral angles between the anthracene ring system and the phenyl rings are 89.51 (14) and 74.03 (15)°.

(2,4-Di-chloro-benzyl-idene)[2-(1-indol-3-yl)eth-yl]amine.

In the title compound, CHClN, the mol-ecule exists in an configuration with respect to the C=N bond of the Schiff base fragment. The dihedral angle between the indole ring system and the benzene ring is 80.86 (12)°.

4-Amino-3,5-di-chloro-pyridinium 3-hy-droxy-pico-linate monohydrate.

In the title hydrated salt, CHClN ·CHNO ·HO, the pyridine N atom of the cation is protonated and an intra-molecular O-H⋯O hydrogen bond is observed in the anion, which generates an (6) ring. The crystal packing features N-H⋯N, O-H⋯O, N-H⋯O, C-H⋯Cl and C-H⋯O hydrogen bonds, which generate a three-dimensional network.

contraceptive activities, molecular docking, molecular dynamics, MM-PBSA, non-covalent interaction and DFT studies of bioactive compounds from . Linn., leaves.

Bioactive molecules from natural sources having contraceptive properties were excellent alternatives for modern hormonal contraceptives. Researchers around the world were working on identifying contraceptive leads targeting the male reproductive system rather than the usual female contraceptives. The lack of proper understanding on male contraceptive protein drug targets leads to insufficient evidence on activities of identified contraceptive compounds.

Synthesis of 3-Methoxy-6- [(2, 4, 6-trimethyl-phenylamino)-methyl]-phenol Schiff base characterized by spectral, in-silco and in-vitro studies.

The structure of the title compound (I) (CHNO) the Schiff base, {3-Methoxy-6-[(2,4,6-trimethyl-phenylamino)-methyl]-phenol} was characterized by H, C NMR, UV-VIS and IR spectroscopic techniques. The crystal structure was determined by X-ray analysis. The compound (I) was crystallized in the Monoclinic space group P2/c, with a = 25.

Validation of crystal structure of 2-acetamidophenyl acetate: an experimental and theoretical study.

In this present study, we have determined the crystal structure of 2-acetamidophenyl acetate (2-AAPA) commonly used as influenza neuraminidase inhibitor, to analyze the polymorphism. Molecular docking and molecular dynamics have been performed for the 2-AAPA-neuraminidase complex as the ester-derived benzoic group shows several biological properties. The X-ray diffraction studies confirmed that the 2-AAPA crystals are stabilized by N-H···O type of intermolecular interactions.

2,6-Di-amino-4-chloro-pyrimidine-succinic acid (2/1).

In the title 2:1 co-crystal, 2CHClN·CHO the complete succinic acid mol-ecule is generated by a crystallographic centre of symmetry. In the crystal, pairwise O-H⋯N and N-H⋯O hydrogen bonds link the pyrimidine and succinic acid mol-ecules, generating (8) loops. The pyrimidine mol-ecules are linked by pairwise N-H⋯N hydrogen bonds, again generating (8) loops.

Investigation of supramolecular synthons and structural characterisation of aminopyridine-carboxylic acid derivatives.

Background: Co-crystal is a structurally homogeneous crystalline material that contains two or more neutral building blocks that are present in definite stoichiometric amounts. The main advantage of co-crystals is their ability to generate a variety of solid forms of a drug that have distinct physicochemical properties from the solid co-crystal components. In the present investigation, five co-crystals containing 2-amino-6-chloropyridine (AMPY) moiety were synthesized and characterized.

N'-[(1E,2E)-3,7-Dimethyl-octa-2,6-dien-1-yl-idene]pyridine-4-carbohydrazide.

In the title compound, C(16)H(21)N(3)O, the mol-ecule adopts an E conformation about the central C=N double bond. The 2-methyl-pent-2-ene group is disordered over two sets of sites, with a refined occupancy ratio of 0.785 (8):0.

(E)-2-(2,3-Dimethyl-anilino)-N'-[2-methyl-5-(prop-1-en-2-yl)cyclo-hex-2-enyl-idene]benzohydrazide.

The asymmetric unit of the title compound, C(25)H(29)N(3)O, comprises two crystallographically independent mol-ecules. The dihedral angles between the benzene rings in the two mol-ecules are 59.7 (2) and 61.

Absolute configuration of (1S,2S)-3-methyl-2-phenyl-2,3-dihydro-thia-zolo[2,3-b]quinazolin-5-one.

The absolute structure of the molecule in the crystal of the title compound, C(17)H(14)N(2)OS, was determined by the refinement of the Flack parameter to 0.0 (2) based on 1011 Friedel pairs. The quinazoline ring is essentially planar, with a maximum deviation of 0.

(1Z,2E)-N'-{2-Chloro-1-methyl-2-[2-(4-methyl-phen-yl)hydrazin-1-yl-idene]ethyl-idene}-4-meth-oxy-benzohydrazide.

The asymmetric unit of the title compound, C(18)H(19)ClN(4)O(2), contains two mol-ecules, in which the dihedral angles between the benzene rings are 43.60 (12) and 58.65 (13)°.

(E)-N'-(4-Isopropyl-benzyl-idene)isonicotinohydrazide monohydrate.

In the title compound, C(16)H(17)N(3)O·H(2)O, the isonicotinohydrazide mol-ecule adopts an E conformation about the central C=N double bond. The dihedral angle between the pyridine and the benzene rings is 54.56 (15)°.

catena-Poly[[[aqua-manganese(III)]-μ-(E)-5-bromo-N-[2-(5-bromo-2-oxidobenzyl-idene-amino)-4-nitro-phen-yl]-2-oxidobenzamidato] N,N-dimethyl-fomamide monosolvate].

The asymmetric unit of the title complex, {[Mn(C(20)H(10)Br(2)N(3)O(5))(H(2)O)]·(CH(3))(2)NCHO}(n), consists of one Mn(III) ion, one (E)-5-bromo-N-[2-(5-bromo-2-oxidobenzyl-idene-amino)-4-nitro-phen-yl]-2-oxidobenzamidate ligand (Schiff base), one water mol-ecule and an N,N-dimethyl-formamide mol-ecule. The coordination geometry around the Mn(III) ion is a distorted octa-hedron, being surrounded by two O and two N atoms from the Schiff base, which are positioned in the equatorial plane. The water mol-ecule and the O atom of the carbonyl group from the adjacent Mn(III) complex are situated at the axial positions, leading to a polymeric chain along the c axis.

3-Benzyl-6-methyl-2-sulfanylidene-2,3-di-hydroquinazolin-4(1H)-one.

In the title compound, C(16)H(14)N(2)OS, the quinazoline ring system is essentially planar, with a maximum deviation of 0.029 (3) Å. The dihedral angle between the quinazoline and benzene rings is 88.

4-Methyl-2-oxo-2H-chromen-7-yl 4-fluoro-benzene-sulfonate.

In the asymmetric unit of the title compound, C(16)H(11)FO(5)S, the 2H-chromene ring is essentially planar, with a maximum deviation of 0.040 (2) Å. The dihedral angle between the 2H-chromene ring and the 4-fluoro-phenyl ring is 2.

Methyl N-({[2-(2-meth-oxy-acetamido)-4-(phenyl-sulfan-yl)phen-yl]amino}[(meth-oxy-carbonyl)imino]methyl)carbamate.

In the title compound, C(20)H(22)N(4)O(6)S, the phenyl and benzene rings form a dihedral angle of 58.75 (5)°. Intra-molecular N-H⋯O and N-H⋯N hydrogen bonds generate two S(6) and one S(7) ring motif, respectively.

3,3'-[1,2-Phenyl-enebis(methyl-ene)]bis-(1-ethyl-benzimidazolium) dibromide.

In the title mol-ecular salt, C(26)H(28)N(4) (2+)·2Br(-), the central benzene ring makes dihedral angles of 76.75 (11) and 82.40 (10)° with the pendant benzimidazole rings.

5-Isopropyl-imidazolidine-2,4-dione monohydrate.

In the title compound, C(6)H(10)N(2)O(2)·H(2)O, the imidazole ring is essentially planar, with a maximum deviation of 0.012 (2) Å. In the crystal, mol-ecules are connected via N-H⋯O and O-H⋯O hydrogen bonds, forming a supra-molecular tape along the a axis.

3-Acetyl-1-(3-methyl-phen-yl)-5-phenyl-1H-pyrazole-4-carbonitrile.

In the title compound, C(19)H(15)N(3)O, the central pyrazole ring makes dihedral angles of 35.52 (12) and 62.21 (11)° with the attached phenyl and methyl-substituted phenyl rings, respectively.

Bis(2,3-diamino-pyridinium) phthalate dihydrate.

The complete anion of the title hydrated mol-ecular salt, 2C(5)H(8)N(3) (+)·C(8)H(4)O(4) (-)·2H(2)O, is generated by a crystallographic twofold axis. In the crystal, the cations, anions and water mol-ecules are connected by N-H⋯O, O-H⋯O and C-H⋯O hydrogen bonds, forming a three-dimensional network. The crystal structure also features C-H⋯π inter-actions.