Crystal structure of 3-benzoyl-2-[(5-bromo-2-Hydroxy-3-methoxybenzylidene)amino]-4,5,6,7-tetrahydrobenzo[b]thiophene

In the cyclo­hexene ring of the title compound, C23H20BrNO3S, the -(CH2)4- atoms are positionally disordered [occupancy ratio = 0.753 (6):0.247 (6)]. The ring has a half-chair conformation for both the major and minor components. The dihedral angles between the mean plane of the thio­phene ring and those of the benzene and phenyl rings are 35.2 (4) and 57.7 (3)°, respectively. The planes of the two aryl rings are twisted with respect to each other by 86.4 (6)°. In the mol­ecule, there is an O-H...N hydrogen bond forming an S(6) ring motif. In the crystal, mol­ecules are linked via C-H...O hydrogen bonds, forming chains parallel to [100].Publisher PDFPeer reviewe

Crystal structures of two C,N-disubstituted acetamides: 2-(4-chlorophenyl)-N-(2-iodophenyl)acetamide and 2-(4-chlorophenyl)-N-(pyrazin-2-yl)acetamide

BN thanks the UGC (India) for financial assistance through a BSR one-time grant for the purchase of chemicals.In the crystal of 2-(4-chloro­phen­yl)-N-(2-iodo­phen­yl)acetamide, C14H11ClINO, molecules are linked by a combination of N—H⋯O and C—H⋯O hydrogen bonds to form a C(4)C(4)[R21(7)] chain of rings and chains of this type are linked by a combination of C—Cl⋯π(arene) and C—I⋯π(arene) inter­actions to form deeply puckered twofold inter­woven sheets. In the crystal of 2-(4-chloro­phen­yl)-N-(pyrazin-2-yl)acetamide, C12H10ClN3O, mol­ecules are linked into complex sheets by N—H⋯N, C—H⋯N and C—H⋯O hydrogen bonds, and by C—H⋯π(arene) inter­actions.Publisher PDFPeer reviewe

Reinvestigation of the crystal structure of it N-(4-chlorobenzylidene)-2-hydroxyaniline : a three-dimensional structure containing O—H···N, O—H···O and C—H···π(arene) hydrogen bonds

MG thanks the UGC (India) for the award of a Rajeev Gandhi fellowship.The molecule of the title compound, C13H10ClNO, (I), which contains an intramolecular O—H···N hydrogen bond, is almost planar: the dihedral angle between the two aryl rings is only 3.31 (9)°. The molecules of (I) are linked into sheets by two C—H···π(arene) hydrogen bonds and the sheets are linked into a three-dimensional structure by O—H···O hydrogen bonds. Comparisons are made with the structures of a number of related compounds.Publisher PDFPeer reviewe

5-Bromo­pyrimidin-2(1H)-one

The geometric parameters of the title compound, C4H3BrN2O, are in the usual ranges. The crystal packing is characterized by N—H⋯N and C—H⋯O hydrogen bonds and short O⋯Br contacts

Crystal structure of ebastinium 3,5-dinitrobenzoate

BKS thanks the UGC for the award of a Rajiv Gandhi National Fellowship.Ebastine, 4-(benzhydryloxy)-1-[4-(4-tert-butylphenyl)-4-oxobutyl]piperidine, reacts with 3,5-dinitrobenzoic acid in methanol solution to give the title 1:1 salt, ebastinium 3,5-dinitrobenzoate, C32H40NO2+·C7H3N2O6-. In the cation, the disubstituted aryl ring exhibits orientational disorder over two sets of atomic sites having occupancies 0.706(4) and 0.294(6), with a dihedral angle of 41.2(5)° between the two orientations: the bulky Ph2CH—O– substituent occupies an axial site on the piperidine ring. The two ions in the selected asymmetric unit are linked by a nearly linear N—H···O hydrogen bond and this, in combination with two C—H···O hydrogen bonds, links the ions into complex sheets.Publisher PDFPeer reviewe

Oxomemazine hydro­chloride

In the title compound [systematic name: 3-(5,5-dioxo­phen­othia­zin-10-yl)-N,N,2-trimethyl­propanaminium chloride], C18H23N2O2S+·Cl−, the dihedral angle between the two outer aromatic rings of the phenothia­zine unit is 30.5 (2)°. In the crystal, the components are linked by N—H⋯Cl and C—H⋯Cl hydrogen bonds and C—H⋯π inter­actions

The structures of eleven (4-phenyl)piperazinium salts containing organic anions

Eleven (4-phen­yl)piperazinium salts containing organic anions have been prepared and structurally characterized, namely, 4-phenyl­piperazin-1-ium 4-fluoro­benzoate monohydrate, C10H15N2+·C7H4FO2−·H2O, 1; 4-phenyl­piperazin-1-ium 4-bromo­benzoate monohydrate, C10H15N2+·C7H4BrO2−·H2O, 3; 4-phenyl­piperazin-1-ium 4-iodo­benzoate, C10H15N2+·C7H4IO2−, 4; 4-phenyl­piperazin-1-ium 4-nitro­benzoate, C10H15N2+·C7H4NO4−, 5; 4-phenyl­piperazin-1-ium 3,5-di­nitro­salicylate, C10H15N2+·C7H3N2O7−, 6; 4-phenyl­piperazin-1-ium 3,5-di­nitro­benzoate, C10H15N2+·C7H3N2O6−, 7; 4-phenyl­piperazin-1-ium picrate, C10H15N2+·C6H2N3O7−, 8; 4-phenyl­piperazin-1-ium benzoate monohydrate, C10H15N2+·C7H5O2−·H2O, 9; 4-phenyl­piperazin-1-ium p-toluene­sulfonate, C10H15N2+·C7H7O3S−, 10; 4-phenyl­piperazin-1-ium tartarate monohydrate, C10H15N2+·C4H5O6−·H2O, 11; and 4-phenyl­piperazin-1-ium fumarate, C10H15N2+·C4H3O4−, 12. Compounds 1 and 3–12 are all 1:1 salts with the acid proton transferred to the phenyl­piperaizine basic N atom (the secondary amine) with the exception of 3 where there is disorder in the proton position with it being 68% attached to the base and 32% attached to the acid. Of the structures with similar stoichiometries only 3 and 9 are isomorphous. The 4-phenyl substituent in all cases occupies an equatorial position except for 12 where it is in an axial position. The crystal chosen for structure 7 was refined as a non-merohedral twin. There is disorder in 5, 6, 10 and 11. For both 5 and 6, a nitro group is disordered and was modeled with two equivalent orientations with occupancies of 0.62 (3)/0.38 (3) and 0.690 (11)/0.310 (11), respectively. For 6, 10 and 11, this disorder is associated with the phenyl ring of the phenyl­piperazinium cation with occupancies of 0.687 (10)/0.313 (10), 0.51 (7)/0.49 (7) and 0.611 (13)/389 (13), respectively. For all salts, the packing is dominated by the N—H⋯O hydrogen bonds formed by the cation and anion. In addition, several structures contain C—H⋯π (1, 3, 4, 8, 9, 10, and 12) and aromatic π–π stacking inter­actions (6 and 8) and one structure (5) contains a –NO2⋯π inter­action. For all structures, the Hirshfeld surface fingerprint plots show the expected prominent spikes as a result of the N—H⋯O and O—H⋯O hydrogen bonds

Crystal structures of N,N-dimethyl-(2-(2,2-diphenyl)-2-prop-2-ynyloxy)acetoxy)ethylamine and N,N-dimethyl-(2-(2,2-diphenyl)-2-prop-2-ynyloxy)acetoxy)ethylammonium 2,4,6-trinitrophenolate

The N,N-dimethylethylamminium unit in N,N-dimethyl-[2-(2,2-diphenyl)-2-prop-2-ynyloxyacetoxy]ethylamine, C21H23NO3 (I), is disordered over two sets of atomic sites having occupancies of 0.880 (3) and 0. 120 (3), but there are no direction-specific interactions between the molecules of (I). The cation in N,N-dimethyl-[2-(2,2-diphenyl)-2-prop-2-ynyloxyacetoxy]ethylammonium 2,4,6-trinitrophenolate (picrate), C21H24NO3+·C6H2N3O7- (II), shows a similar type of disorder, with occupancies of 0.654 (11) and 0.346 (11), although the overall conformation of the cation in (II) is different from that in the neutral (I). The component ions are are linked by an almost planar three-centre N—H···(O)2 hydrogen bond, and the ion pairs are further linked by a combination of three C—H···O hydrogen bonds to form sheets. Comparisons are made with some related structures.Publisher PDFPeer reviewe

Crystal structures of 2-amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium benzoate and 2-amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium picrate

BKS thanks the UGC (India) for the award of Rajeev Gandhi Fellowship.In both 2-amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3- benzothiazol-3-ium benzoate, C11H19N2S+·C7H5O2-, (I), and 2-amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium picrate (2,4,6-trinitrophenolate), C11H19N2S+·C6H2N3O7-, (II), the cations are conformationally chiral as the six-membered rings adopt half-chair conformations, which are disordered over two sets of atomic sites giving approximately enantiomeric disorder. For both cations, the bond lengths indicate delocalization of the positive charge comparable to that in an amidinium cation. The bond lengths in the picrate anion in (II) are consistent with extensive delocalization of the negative charge into the ring and onto the nitro groups, in two of which the O atoms are disordered over two sets of sites. In (I), the ionic components are linked by N—H···O hydrogen bonds to form a chain of rings, and in (II), the N—H···O hydrogen bonds link the components into centrosymmetric four-ion aggregates containing seven hydrogen bonded rings of four different types.Publisher PDFPeer reviewe