Crystal structure and Hirshfeld surface analysis of the chalcone derivative (2)-3-[4-(di-phenyl-amino)phen-yl]-1-[4-(prop-1-yn-2-yl-oxy)phen-yl]prop-2-en-1-one.

In the crystal structure of the title chalcone derivative, CHNO, the mol-ecule adopts an s- conformation with respect to the C=O and C=C bonds. The tri-phenyl-amine moiety has a propeller-type shape, with dihedral angles between the mean planes of pairs of phenyl rings of 72.1 (6), 69.

The crystal structures determination and Hirshfeld surface analysis of -(4-bromo-3-meth-oxy-phen-yl)- and -{[3-bromo-1-(phenyl-sulfon-yl)-1-indol-2-yl]meth-yl}- derivatives of -{[3-bromo-1-(phenylsulfon-yl)-1-indol-2-yl]meth-yl}benzene-sulfonamide.

Two new phenyl-sulfonyl-indole derivatives, namely, -{[3-bromo-1-(phenyl-sulfon-yl)-1-indol-2-yl]meth-yl}--(4-bromo-3-meth-oxy-phen-yl)benzene-sulfonamide, CHBrNOS, (), and ,-bis-{[3-bromo-1-(phenyl-sulfon-yl)-1-indol-2-yl]meth-yl}benzene-sulfonamide, CHBrNOS, (), reveal the impact of intra-molecular π-π inter-actions of the indole moieties as a factor not only governing the conformation of ,-bis-(1-indol-2-yl)meth-yl)amines, but also significantly influencing the crystal patterns. For , the crystal packing is dominated by C-H⋯π and π-π bonding, with a particular significance of mutual indole-indole inter-actions. In the case of , the mol-ecules adopt short intra-molecular π-π inter-actions between two nearly parallel indole ring systems [with the centroids of their pyrrole rings separated by 3.

Salicylidene-based dual-responsive 'turn on' fluorometric chemosensors for the selective detection of Zn, Al and F ions: theoretical investigation and applications in the live cell imaging of zebrafish larvae and molecular logic gate operation.

Four salicylidene-based dual-responsive chemosensors 1,5-bis(5-bromosalicylaldehyde)carbohydrazone (R1), 1,5-bis(5-bromosalicylaldehyde)thiocarbohydrazone (R2), 1,5-bis(3-ethoxysalicylaldehyde)carbohydrazone (R3) and 1,5-bis(3-ethoxysalicylaldehyde)thiocarbohydrazone (R4) were synthesized and characterized. The molecular structures of R1 and R3 were confirmed by single crystal X-ray diffraction technique, which crystallized in the orthorhombic and monoclinic 2/ space groups, respectively. The chemosensor molecules were investigated for their recognition properties against the selected cations (K, Ca, Mn, Co, Ni, Cu, Zn, Fe and Al) and anions (F, Cl, Br, I, HSO, HPO, ClO, N and NO) by colorimetry, absorption spectroscopy, fluorescence spectroscopy, H NMR spectroscopy and theoretical studies.

Crystal structure determination and Hirshfeld surface analysis of -acetyl--3-meth-oxy-phenyl and -(2,5-di-meth-oxy-phen-yl)--phenyl-sulfonyl derivatives of -[1-(phenyl-sulfon-yl)-1-indol-2-yl]methanamine.

Two new [1-(phenyl-sulfon-yl)-1-indol-2-yl]methanamine derivatives, namely, -(3-meth-oxy-phen-yl)--{[1-(phenyl-sulfon-yl)-1-indol-2-yl]meth-yl}acetamide, CHNOS, (), and -(2,5-di-meth-oxy-phen-yl)--{[1-(phenyl-sulfon-yl)-1-indol-2-yl]meth-yl}benzene-sulfonamide, CHNOS, (), reveal a nearly orthogonal orientation of their indole ring systems and sulfonyl-bound phenyl rings. The sulfonyl moieties adopt the anti-periplanar conformation. For both compounds, the crystal packing is dominated by C-H⋯O bonding [C⋯O = 3.

The crystal structures and Hirshfeld surface analysis of three new bromo-substituted 3-methyl-1-(phenyl-sulfon-yl)-1-indole derivatives.

Three new 1-indole derivatives, namely, 2-(bromo-meth-yl)-3-methyl-1-(phenyl-sulfon-yl)-1-indole, CHBrNOS, (), 2-[()-2-(2-bromo-5-meth-oxy-phen-yl)ethen-yl]-3-methyl-1-(phenyl-sulfon-yl)-1-indole, CHBrNOS, (), and 2-[()-2-(2-bromo-phen-yl)ethen-yl]-3-methyl-1-(phenyl-sulfon-yl)-1-indole, CHBrNOS, (), exhibit nearly orthogonal orientations of their indole ring systems and sulfonyl-bound phenyl rings. Such conformations are favourable for inter-molecular bonding involving sets of slipped π-π inter-actions between the indole systems and mutual C-H⋯π hydrogen bonds, with the generation of two-dimensional monoperiodic patterns. The latter are found in all three structures, in the form of supra-molecular columns with every pair of successive mol-ecules related by inversion.

Synthesis, crystal structure and Hirshfeld surface analysis of 4-{(1)-1-[(car-bamo-thioyl-amino)-imino]-eth-yl}phenyl propano-ate.

The title compound, CHNOS, adopts an configuration with respect to the C=N bond. The propionate group adopts an anti-periplanar () conformation. There are short intra-molecular N-H⋯N and C-H⋯O contacts, forming (5) and (6) ring motifs, respectively.

Crystal-structure determination and Hirshfeld surface analysis of two new thio-phene derivatives: ()--{2-[2-(benzo[]thio-phen-2-yl)ethen-yl]-5-fluoro-phen-yl}benzene-sulfonamide and ()--{2-[2-(benzo[]thio-phen-2-yl)ethen-yl]-5-fluoro-phen-yl}--(but-2-yn-1-yl)benzene-sulfonamide.

In the title compounds, CHFNOS () and CHFNOS (), the benzo-thio-phene rings are essentially planar with maximum deviations of 0.009 (1) and 0.001 (1) Å for the carbon and sulfur atom in compounds and , respectively.

The synthesis, crystal structure and Hirshfeld surface analysis of the thio-phene derivatives 5-(phenyl-sulfon-yl)-5,6-di-hydro-benzo[4,5]thieno[3,2-]phenanthridine and ()--{2-[2-(benzo[]thiophen-2-yl)ethenyl]phen-yl}--(prop-2-yn-1-yl)benzene-sulfonamide.

In both of the title compounds, CHNOS, (), and CHNOS, (), the benzo-thio-phene rings are essentially planar with maximum deviations of 0.026 (1) and -0.016 (1) Å for the carbon and sulfur atoms in compounds () and (), respectively.

The crystal structures and Hirshfeld surface analysis of 6-(naphthalen-1-yl)-6a-nitro-6,6a,6b,7,9,11a-hexa-hydro-spiro-[chromeno[3',4':3,4]pyrrolo-[1,2-]thia-zole-11,11'-indeno-[1,2-]quinoxaline] and 6'-(naphthalen-1-yl)-6a'-nitro-6',6a',6b',7',8',9',10',12a'-octa-hydro-2-spiro-[ace-naphthyl-ene-1,12'-chromeno[3,4-]indolizin]-2-one.

The title compounds, 6-(naphthalen-1-yl)-6a-nitro-6,6a,6 b,7,9,11-hexa-hydro-spiro-[chromeno[3',4':3,4]pyrrolo-[1,2-]thia-zole-11,11'-indeno-[1,2-]quinoxaline], CHNOS, (I), and 6'-(naphthalen-1-yl)-6a'-nitro-6',6a',6b',7',8',9',10',12'-octa-hydro-2-spiro-[ace-naphthyl-ene-1,12'-chromeno[3,4-]indolizin]-2-one, CHNO, (II), are new spiro derivatives, in which both the pyrrolidine rings adopt twisted conformations. In (I), the five-membered thia-zole ring adopts an envelope conformation, while the eight-membered pyrrolidine-thia-zole ring adopts a boat conformation. An intra-molecular C-H⋯N hydrogen bond occurs, involving a C atom of the pyran ring and an N atom of the pyrazine ring.

The crystal structures and Hirshfeld surface analyses of four 3,5-diacetyl-2-methyl-2,3-di-hydro-1,3,4-thia-diazol-2-yl derivatives.

The title compounds, 4-(5-acetamido-3-acetyl-2-methyl-2,3-di-hydro-1,3,4-thia-diazol-2-yl)phenyl benzoate, CHNOS (), 4-(5-acetamido-3-acetyl-2-methyl-2,3-di-hydro-1,3,4-thia-diazol-2-yl)phenyl isobutyrate 0.25-hydrate, CHNOS·0.25HO (), 4-(5-acetamido-3-acetyl-2-methyl-2,3-di-hydro-1,3,4-thia-diazol-2-yl)phenyl propionate, CHNOS () and 4-(5-acetamido-3-acetyl-2-methyl-2,3-di-hydro-1,3,4-thia-diazol-2-yl)phenyl cinnamate chloro-form hemisolvate, CHNOS·0.

Crystal structure and Hirshfeld surface analysis of 2-[(2-oxo-2-chromen-4-yl)-oxy]acetic acid dimethyl sulfoxide monosolvate.

The title compound, CHO·(CH)SO, is a new coumarin derivative. The asymmetric unit contains two coumarin mol-ecules ( and ) and two di-methyl-sulfoxide solvent mol-ecules ( and ). The dihedral angle between the pyran and benzene rings in the chromene moiety is 3.

Crystal structures of two new isocoumarin derivatives: 8-amino-6-methyl-3,4-diphenyl-1-isochromen-1-one and 8-amino-3,4-diethyl-6-methyl-1-isochromen-1-one.

The title compounds, 8-amino-6-methyl-3,4-diphenyl-1-isochromen-1-one, CHNO, (I), and 8-amino-3,4-diethyl-6-methyl-1-isochromen-1-one, CHNO, (II), are new isocoumarin derivatives in which the isochromene ring systems are planar. Compound II crystallizes with two independent mol-ecules ( and ) in the asymmetric unit. In I, the two phenyl rings are inclined to each other by 56.

The crystal structures of two new coumarin derivatives: 2-(4-{2-[(2-oxo-2-chromen-4-yl)-oxy]acet-yl}piperazin-1-yl)acetamide and -(2,4-di-meth-oxy-benz-yl)-2-[(2-oxo-2-chromen-4-yl)-oxy]acetamide.

The title compounds, 2-(4-{2-[(2-oxo-2-chromen-4-yl)-oxy]acet-yl}piperazin-1-yl)acetamide, CHNO, (I), and -(2,4-di-meth-oxy-benz-yl)-2-[(2-oxo-2-chromen-4-yl)-oxy]acetamide, CHNO, (II), are new coumarin derivatives. In compound (I), the six-membered piperazine adopts a chair conformation. The dihedral angles between the mean planes of the chromene ring and amide plane is 82.

The crystal structures and Hirshfeld surface analysis of ','''-((1,1')-{[methyl-enebis(-oxy)]bis-(6-bromo-3,1-phenyl-ene)}bis-(methan-ylyl-idene))bis-(isonicotinohydrazide) dihydrate and ','''-((1,1')-{[butane-1,4-diylbis(-oxy)]bis-(2,1-phenyl-ene)}bis-(methan-ylyl-idene))bis-(isonicotino-hydrazide) [+ solvent].

The title compounds, CHBrNO·2HO, (I), and CHNO·[+ solvent], (II), both crystallize with one half-mol-ecule in the asymmetric unit. The whole mol-ecule of (I) is generated by twofold rotation symmetry, with the twofold rotation axis bis-ecting the C atom of the -O-CH-O- bridge. This results in a folded or U-shaped conformation of the mol-ecule.

Crystal structure of 6-(4-chloro-phen-yl)-6a-nitro-6a,6b,8,9,10,12a-hexa-hydro-6,7-spiro[chromeno[3,4-]indolizine-12,11'-indeno-[1,2-]quinoxaline].

The title compound, CHClNO, crystallized with two independent mol-ecules ( and ) in the asymmetric unit. In both mol-ecules, the pyran and pyridine rings adopt envelope and chair conformations, respectively. The conformation of the pyrrolidine and cyclo-pentene rings differ in the two mol-ecules; twisted and flat, respectively, in mol-ecule , but envelope and twisted, respectively, in mol-ecule .

The crystal structures of 6'-(4-chloro-phen-yl)- and 6'-(4-meth-oxy-phen-yl)-6a'-nitro-6a',6b',7',9',10',12a'-hexa-hydro-2,6',8'-spiro-[ace-naphthyl-ene-1,12'-chromeno[3,4-]indolizin]-2-one.

In the title compounds, CHClNO (I) and CHNO (II), the six-membered pyran and piperidine rings adopt envelope and chair conformations, respectively. The five-membered pyrrolidine rings adopt twist conformations. Compound (II) crystallizes with two independent mol-ecules ( and ) in the asymmetric unit.

Crystal structure of 1,4-bis-(3-ammonio-prop-yl)piperazine-1,4-diium bis-[dichromate(VI)].

The asymmetric unit of the organic-inorganic title salt, (C10H28N4)[Cr2O7]2, comprises one half of an 1,4-bis-(3-ammonio-prop-yl)piperazinediium cation (the other half being generated by the application of inversion symmetry) and a dichromate anion. The piperazine ring of the cation adopts a chair conformation, and the two CrO4 tetra-hedra of the anion are in an almost eclipsed conformation. In the crystal, the cations and anions form a layered arrangement parallel to (001).

Crystal structure of bis-(thio-cyanato-κS)bis-(thio-urea-κS)mercury(II).

In the title complex, [Hg(NCS)2(CH4N2S)2], the Hg(II) atom is four-coordinated having an irregular four-coordinate geometry composed of four thione S atoms of two thio-cyanate groups and two thio-urea groups. The S-Hg-S angles are 172.02 (9)° for the trans-thio-cyanate S atoms and 90.

Crystal structure of 2-amino-5-nitro-pyridinium sulfamate.

The title mol-ecular salt, C5H6N3O2 (+) ·H2NO3S(-), was obtained from the reaction of sulfamic acid with 2-amino-5-nitro-pyridine. A proton transfer from sulfamic acid to the pyridine N atom occurred, resulting in the formation of a salt. As expected, this protonation leads to the widening of the C-N-C angle of the pyridine ring, to 122.

Synthesis, growth, structural and optical studies of a novel organic Piperazine (bis) p-toluenesulfonate single crystal.

A novel organic single crystal of Piperazinium (bis) p-toluenesulfonate (PPTS) was grown by a slow evaporation solution growth technique. The structure of the grown crystal was determined using single crystal X-ray diffraction analysis. The PPTS crystal belongs to the triclinic crystal system with space group of P1¯.

2-Amino-6-methyl-pyridinium 4-methyl-benzene-sulfonate.

In the asymmetric unit of the title salt, C6H9N2 (+)·C7H7O3S(-), there are two independent 2-amino-6-methyl-pyridinium cations and two independent 4-methyl-benzene-sulfonate anions. Both cations are protonated at their pyridine N atoms and their geometries reveal amine-imine tautomerism. In the 4-methyl-benzene-sulfonate anions, the carboxyl-ate groups are twisted out of the benzene ring planes by 88.

2-Amino-5-nitro-pyridinium hydrogen oxalate.

In the cation of the title mol-ecular salt, C5H6N3O2 (+)·C2HO4 (-), the dihedral angle between the aromatic ring and the nitro group is 3.5 (3)°; in the anion, the dihedral angle between the CO2 and CO2H planes is 10.5 (2)°.

2-Amino-6-methyl-pyridinium 2,2,2-tri-chloro-acetate.

In the asymmetric unit of the title mol-ecular salt, C6H9N2 (+)·C2Cl3O2 (-), there are two independent 2-amino-6-methyl-pyridinium cations and two independent tri-chloro-acetate anions. The pyridine N atom of the 2-amino-6-methyl-pyridine mol-ecule is protonated and the geometries of these cations reveal amine-imine tautomerism. Both protonated 2-amino-6-methyl-pyridinium cations are essentially planar [maximum deviations = 0.

5-Acetyl-4-(3-hy-droxy-phen-yl)-6-methyl-1,2,3,4-tetra-hydro-pyrimidin-2-one-tris-(hy-droxy-meth-yl)ammonium chloride (2/1).

The asymmetric unit of the title compound, 2C13H14N2O3·C3H10NO3 (+)·Cl(-), contains two independent mol-ecules (A and B) of the title pyrimidine derivative and one ion-pair of tris-(hy-droxy-meth-yl)ammonium chloride. The pyrimidine ring in each pyrimidine derivative has a half-chair conformation. Its mean plane is inclined to the benzene ring by 87.

N (2)-(4-Meth-oxy-salicyl-idene)arginine hemihydrate.

The title compound, C14H20N4O4·0.5H2O [systematic name: (2S)-5-{[amino-(iminium-yl)meth-yl]amino}-2-{[(1Z)-4-meth-oxy-2-oxido-benzyl-idene]aza-nium-yl}penta-noate hemihydrate], has been synthesized by the reaction of l-arginine and 4-meth-oxy-salicyl-aldehyde and crystallizes with two independent substituted l-arginine mol-ecules and one water mol-ecule of solvation in the asymmetric unit. Each mol-ecule exists as a zwitterion and adopts a Z configuration about the central C=N.