In the title four-coordinate complex, [Ti(C(2)H(6)N)(2)(C(31)H(28)O(4))], two symmetry-independent mol-ecules are present in the asymmetric unit. The Ti(IV) atom displays a distorted tetra-hedral geometry, with Ti-O bond lengths ranging from 1.805 (3) to 1.830 (3) Å and O-Ti-O ligand bite angles of 100.16 (12) and 101.36 (12)°. The short Ti-N bond distances, ranging from 1.877 (4) to ...

In the title compound, C(15)H(8)Cl(2)F(2)O, the C=C double bond is in the E configuration. In the cyrstal, C-H⋯O hydrogen bonds connect the mol-ecules into chains along the c axis. A π-π inter-action of 3.628 (1) Å is also observed between two polyhalogenated benzene rings. The dichloro-substituted ring exhibits partial disorder over two ...

The title compound {systematic name: (S)-1-[(2S,4aR,8aR)-2,4b,8,8-tetra-methyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodeca-hydro-phenanthren-2-yl]ethane-1,2-diol}, C(20)H(34)O(2), is an ent-pimarane diterpenoid which was isolated from the stem bark of Ceriops tagal. In the asymmetric unit, there are two crystallographically independent mol-ecules, which are conformationally almost identical. In each mol-ecule, the two cyclo-hexane rings of the fused three-ring system adopt chair ...

In the title mol-ecule, C(7)H(7)NO(3), the nitro group is oriented at 14.4 (3)° with respect to the plane of the benzene ring. The crystal structure is stabilized by O-H⋯O hydrogen bonds and further consolidated by C-H⋯O inter-actions.

In the crystal structure of title compound, C(9)H(10)N(2)OS, there are two symmetry-independent mol-ecules, each having an intra-molecular N-H⋯O hydrogen bond generating an S(6) ring motif. The benzene rings and the virtually planar acetyl-thoiurea fragments [r.m.s. deviations = 0.0045 and 0.0341 Å] are oriented at dihedral angles of 50.71 (6) and 62.79 (6)° in ...

The title compound, C(23)H(30)O(9), has an approximate T-shape with the tert-butyl ester groups lying either side of the benzene ring. The acetyl group is almost perpendicular to the benzene ring to which it is connected [C-C-O-C torsion angle = -106.7 (3)°]. The conformation about the C=C double bond [1.331 (4) Å] is E. ...

The title compound, C(14)H(11)BrClNO, consists of chloro-benzene and bromo-benzene units which are linked at either end of the N-methyl-propionamide group. The chloro-benzene unit [maximum deviation = 0.005 (4) Å] makes a dihedral angle of 68.21 (19)° with the bromo-benzene unit [maximum deviation = 0.012 (3) Å]. In the crystal, N-H⋯O hydrogen bonds link the mol-ecules ...

The piperidin-4-one ring in the title compound, C(26)H(26)Cl(2)N(2)O, exists in a chair conformation with equatorial orientations of the methyl and 4-chlorophenyl groups. The C atom bonded to the oxime group is statistically planar (bond-angle sum = 360.0°) although the C-C=N bond angles are very different [117.83 (15) and 127.59 (15)°]. The dihedral ...

The cyclo-hexene ring in the title compound, C(15)H(18)INO(2), adopts a sofa conformation. The dihedral angle between the cyclo-hexene (through all ring atoms) and benzene rings is 63.3 (1)°. The mol-ecular conformation features an N-H⋯I short contact and the crystal packing features C-H⋯O hydrogen bonds.

In the title molecular salt, C(15)H(14)ClN(2)OS(+)·C(6)H(2)N(3)O(7) (-), protonation occurred on the double-bonded N atom. One of the nitro groups shows slight disorder over two orientations, with an occupancy ratio of 0.91:0.09. In the crystal, classical N-H⋯O hydrogen bonds, as well as C-H⋯O contacts connect the components into a three-dimensional network. ...

The thermodynamic characterization of a fluorinated methacrylic homopolymer was conducted by means of inverse gas chromatography (IGC) at infinite dilution. The polymer under study, poly(1,1,1,3,3,3-hexafluoroisopropyl methacrylate) (PHFIMA) was synthesized via a free radical polymerization reaction and was properly characterized prior to IGC measurements. The IGC characterization encompassed the calculation of ...

The asymmetric unit of the title Schiff base compound, C(21)H(21)NO, contains two crystallographicaly independent mol-ecules. The dihedral angles between the naphthalene mean plane and the benzene ring are 29.28 (8) and 26.92.(8)° in the two mol-ecules. An intra-molecular O-H⋯N hydrogen bond and weak intra-molecular C-H⋯O hydrogen bonds stabilize the structure of ...

The title mononuclear complex, [Zn(C(11)H(7)N(6))(2)(H(2)O)(2)], is composed of one Zn(II) ion, two deprotonated ppt ligands [Hppt = 5-(pyrazin-2-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazole] and two coordinating water mol-ecules. The asymmetric unit consists of one half-mol-ecule that is completed by application of a centre of symmetry. The Zn(II) atom is six-coordinated in an octa-hedral environment, surrounded ...

IN THE TITLE COMPOUND [SYSTEMATIC NAME: (7-methyl-4,6,6a,7,8,9-hexa-hydro-indolo[4,3,2-fg]quinoline-9-yl)methanol monohydrate], C(16)H(18)N(2)O·H(2)O, the non-aromatic ring (ring C of the ergoline skeleton) directly fused to the aromatic rings is nearly planar, with a maximum deviation of 0.659 (3) Å, and shows an envelope conformation. In the crystal, hydrogen bonds between the lysergol and water mol-ecules contribute ...

The title compound, C(20)H(28)O(3), was isolated during our investigation into the chemical composition and pharmacological activity of Centipeda cunninghamii (DC.) A. Braun & Asch. (Asteraceae). The enanti-opure compound, a diterpene with a carbon skeleton, is composed of three six- and one five-membered rings in chair, twist-boat, half-chair and envelope conformations, ...

The title compound, C(15)H(16)F(3)NO(4), is an N-substituted derivative of ortho-trifluoro-methyl-aniline featuring a twofold Michael system. The least-squares planes defined by the atoms of the phenyl ring and the atoms of the Michael system enclose an angle of 15.52 (5)°. Apart from classical intra-molecular N-H⋯O and N-H⋯F hydrogen bonds, inter-molecular C-H⋯O contacts ...

In the title compound, C(16)H(13)FO(4), the aromatic rings enclose an angle of 73.68 (6)°. In the crystal, C-H⋯O and C-H⋯F contacts connect the mol-ecules into a three-dimensional network. The shortest inter-centroid distance between two aromatic π-systems is 3.6679 (7) Å and is apparent between the fluorinated phenyl groups.

The asymmetric unit of the title compound, [Zn(NCS)(C(12)H(7)ClN(2))(2)][Zn(NCS)(3)(C(12)H(7)ClN(2))], contains two cations and two anions. In the cations, the Zn(II) ions have distorted trigonal-bipyramidal environments formed by four N atoms from two 2-chloro-1,10-phenanthroline (cphen) ligands and one N atom from a thio-cyanate ligand. The Zn(II) atoms in the complex anions also ...

The title compound, [Co(C(4)H(7)N(2)O(2))(2)Cl(C(8)H(9)NO(2))]·CHCl(3), was synthesized as a model complex of vitamin B(12). The Co(III) cation displays an approximately octa-hedral coordination environment, being displaced by 0.0240 (15) Å from the mean plane of the four N atoms of the equatorial plane. The O-H distances in the dimethyl-glyoximate hy-droxy groups are 0.89 (6) and ...

The title compound, [Li(2)(SO(4))(C(3)H(7)NO(2))(H(2)O)](n), is a coordination polymer in which the β-alanine residues remain in the zwitterionic form. The crystal structure consists of corrugated sheets of [LiO(4)] and [SO(4)] tetra-hedra parallel to (010) with the β-alanine mol-ecules located between the sheets. The two independent Li(+) cations are four-coordinated by O ...

In the title compound, C(10)H(11)NO(3)S, the benzisothia-zole ring system is almost planar [maximum deviation = 0.030 (1) Å for the S atom]. The isoprop-oxy group is almost in the plane of the benzisothia-zole ring system [N-C-O-C = 4.5 (2)°] with one of its methyl groups in an anti-periplanar orientation relative to the benzisothia-zole ...

In the title compound, C(7)H(6)N(2)O(4), an intra-molecular N-H⋯O hydrogen bond generates an S(6) ring. In the crystal, inversion dimers linked by pairs of O-H⋯O hydrogen bonds generate R(2) (2)(8) loops. Inter-molecular N-H⋯O and C-H⋯O hydrogen bonds then link the dimers, generating R(3) (3)(16)R(2) (1)(6) motifs. The whole mol-ecule is essentially ...

The central ring of the title compound, C(28)H(32)N(2)O(3), exists in a chair conformation with an equatorial disposition of all the alkyl and aryl groups on the heterocycle. The para-anisyl groups on both sides of the secondary amino group are oriented at an angle of 54.75 (4)° with respect to each other. ...

Herlyn-Werner-Wunderlich (HWW) syndrome is a rare variant of Müllerian duct anomalies consisting of uterine didelphys, obstructed hemivagina, and ipsilateral renal agenesis. Patients with HWW syndrome are usually asymptomatic until menarche, when they present with acute lower abdominal pain. Here we report a case of a female newborn with right renal ...

There are few reports on the symptoms of rotavirus infections in neonates. This study aims to describe clinical signs of rotavirus infections among neonates, with a particular focus on preterm infants, and to show the distribution of genotypes in a neonatal intensive care unit (NICU). A prospective observational study was ...

The new terbium (lithium zinc) distannide, TbLi(1-x)Zn(x)Sn(2) (x = 0.2) crystallizes in the ortho-rhom-bic CeNiSi(2) structure type with space group Cmcm and Pearson symbol oS16. Of the four independent 4c atom positions (m2m site symmetry), three are fully occupied by individual atoms (two by Sn and one by Tb atoms) ...

In the title compound, C(12)H(14)ClN(3)O(3), the imidazole ring adopts a half-chair conformation. The dihedral angle between the pyridine and imidazole rings is 70.0 (1)°. In the crystal, the molecules are linked by C-H⋯O inter-actions, forming chains parallel to the c axis.

The asymmetric unit of the title compound, C(32)H(51)N(3)O(3), consists of two crystallographically independent mol-ecules, A and B; the 2-methyl-pentane group of mol-ecule A and the propane group of mol-ecule B are each disordered over two sets of sites, with refined site-occupancies of 0.825 (5):0.175 (5) and 0.630 (18):0.370 (18), respectively. In both mol-ecules, the ...

In the title compound, C(18)H(17)BrO(2)S, the 4-bromo-phenyl ring makes a dihedral angle of 89.03 (6)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak inter-molecular C-H⋯O and C-H⋯π inter-actions.

In the title compound, [ZnCl(2)(C(7)H(6)N(2)S)(2)]·0.5CH(3)CH(2)OH, the Zn(II) atom is coordinated by two N atoms of two 2-amino-benzothia-zole ligands and two Cl atoms within a distorted tetra-hedral geometry. The dihedral angle between the N/Zn/N and Cl/Zn/Cl planes is 86.22 (7)°. The benzothia-zole mol-ecules are almost perpendicular to each other, forming a dihedral ...

In the title compound, C(22)H(16)O, the six-membered ring within the anthrone moiety adopts a shallow boat conformation, with puckering parameters Q = 0.2860 (17) Å, Θ = 99.1 (3)° and Φ = 114.8 (3)°. The dihedral angle between the outer benzene rings is 26.53 (8)°. The mean plane through the anthrone ring system makes a ...

We synthesized cinnamate derivatives of kojic acid for use as depigmenting agents by various esterification methods. The cinnamate of 5-position of kojic acid (6) was obtained by EDC coupling, DCC coupling, acid chloride, and mixed anhydride methods. To obtain the cinnamate of the 2-position of kojic acid (7), we carried ...

The asymmetric unit of the title complex, {(C(5)H(12)NO)[BiCl(4)]}(n), contains two bridging and two cis non-bridging chloride ligands coordinated to a central Bi(III) atom, and one 4-methyl-morpholin-4-ium cation. The Bi(III) atoms are linked by the bridging chloride ligands into linear chains parallel to the c axis. The chloride ions create a ...

The title compound, C(12)H(16)ClNO(2)S, adopts an L-shaped conformation, with the central C-S-N-C torsion angle being -78.0 (2)°. The cyclo-hexyl ring adopts a chair conformation. In the crystal, adjacent mol-ecules are connected by pairs of N-H⋯O hydrogen bonds around an inversion centre, forming cyclic dimers [graph set R(2) (2)(8)].

In the title compound, C(21)H(21)BrO(3)S, the cyclo-hexyl ring adopts a chair conformation. The 4-bromo-phenyl ring makes a dihedral angle of 80.88 (6)° with the mean plane of the benzofuran fragment. An intra-molecular C-H⋯O hydrogen bond is formed between an O atom of the sulfonyl group and one H atom of the ...

A novel octahydrochromeno[4,3-a]xanthen-1(2H)-one derivatives has been prepared using 10mol% dl-proline in ethanol via a domino Knoevenagel hetero-Diels-Alder reaction of alkene-tethered chromene-3-carboxaldehyde with cyclic 1,3-diketones. This is not only the first example on the preparation of highly diastereoselective pentacyclic chromene derivatives from alkene appended chromene-3-carboxaldehyde in one-pot process at ambient temperature ...

In the crystal structure of the title compound, [Ag(NO(3))(C(15)H(8)N(2)O(2))(2)], tryptanthrin (indolo[2,1-b]quinazoline-6,12-dione) and silver nitrate form a 2:1 complex. The silver ion is surrounded by two tryptanthrin ligands, each coordinating through the N atoms, with Ag-N bond lengths of 2.247 (3) and 2.264 (3) Å, and an anionic nitrate ligand coordinating through two O ...

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. The corresponding angle between the phenyl and methyl-substituted phenyl rings is 62.90 (11)°. In the crystal, mol-ecules are connected by weak C-H⋯O hydrogen bonds, forming supra-molecular ...

In the title compound, C(19)H(17)N(3)O, the triazole and benzene rings adopt a Z configuration with respect to the C=C bond. The phenyl and benzene rings form dihedral angles of 66.20 (9) and 14.36 (9)°, respectively, with the triazole ring. The dihedral angle between the phenyl and benzene rings is 52.64 (8)°.

The title ketal, C(12)H(14)FNO(3), crystallized with two independent molecules in the asymmetric unit. In each molecule the fused ring system is essentially planar [maximum deviations of 0.0169 (11) and 0.0402 (13) Å]. The mol-ecules are each hydrogen bonded across a center of inversion into a dimer; adjacent dimers are linked by another N-H⋯O ...

The structure of the title compound, [Ni(NCS)(2)(C(6)H(8)N(2))(4)], consists of isolated mol-ecules of [Ni(NCS)(2)(Aim)(4)] (Aim = 1-allyl-imidazole), which contain a distorted octa-hedral NiN(6) chromophore. The NCS(-) anions are trans and four N atoms from the 1-allyl-imidazole ligands define the equatorial plane. The mean Mn-N(Aim) and Mn-N(NCS) distances are 2.105 (2) and 2.098 (2) Å, ...

The title compound, C(7)H(6)N(2)O(4), is approximately planar (r.m.s. deviation = 0.026 Å for the 13 non-H atoms). The mol-ecular structure is stabilized by intra-molecular N-H⋯O hydrogen bonds, which generate S(6) ring motifs. In the crystal, mol-ecules are linked via inter-molecular N-H⋯O, O-H⋯O and C-H⋯O hydrogen bonds into a three-dimensional network.

Structure-activity relationship studies on 4-(4-(4-chlorophenyl)-1,4-diazepan-1-yl)-1-(4-fluorophenyl)butan-1-one (SYA 013), a homopiperazine analog of haloperidol has resulted in an understanding of the effect of structural modifications on binding affinity at dopamine and serotonin receptor subtypes. Further exploration, using bioisosteric replacement strategies has led to the identification of several new agents including compounds 7, ...

The asymmetric unit of the title compound, [Pd(C(6)H(5)N(2)O)(C(6)H(6)N(2)O)]Cl, contains one half of a cationic Pd(II) complex and a Cl(-) anion, with a crystallographic mirror plane parallel to the ac plane passing through the Pd and Cl atoms. In the complex, the Pd(II) ion is four-coordinated in a distorted square-planar environment ...

The title compound, C(32)H(18)F(4)N(4)S(2), is a disulfide symmetric-ally substituted with two diaza-meta-terphenyl groups. In the crystal, the mol-ecule adopts a twisted conformation with a C-S-S-C torsion angle of -91.82 (7)°. One of the 4,6-(4-fluoro-phen-yl)pyrimidine groups is virtually planar, with dihedral angles between the pyrimidine and benzene groups of 4.00 (8) and 5.44 (8)°, ...

The Cu(II) atom in the title compound, [Cu(NO(3))(2)(C(20)H(40)N(4))], is N,N',N'',N'''-chelated by the macrocyclic ligand: the four N atoms form a square, above and below which are located the O atoms of the nitrate ions. The metal atom exists in a tetra-gonally distorted octa-hedron, on a special position of [Formula: see ...

In the title compound, C(12)H(12)N(3) (+)·PF(6) (-), the hexa-fluoro-phosphate anion is disordered over two orientations with refined site occupancies of 0.8071 (17) and 0.1929 (17). The dihedral angle between the imidazole and benzene rings in the cation is 71.26 (7)°. In the crystal, the cations and anions are linked by C-H⋯F and C-H⋯N ...

The asymmetric unit of the title compound, [Ni(C(6)H(6)N(2)O)(2)(H(2)O)(4)](C(7)H(5)O(3))(2)·4H(2)O, contains one-half of the complex cation with the Ni(II) ion located on an inversion center, a 3-hy-droxy-benzoate counter-anion and two uncoordinated water mol-ecules. Four water O atoms in the equatorial plane around the Ni(II) ion [Ni-O = 2.052 (2) and 2.079 (2) Å] form a ...

The title compound, C(18)H(20)Br(2)N(2)O(2), the heterocyclic ring adopts a chair conformation. The benzene rings make dihedral angles of 86.84 (10) and 60.73 (10)° with the mean plane of the heterocyclic ring. The dihedral angle between the two benzene rings is 79.77 (10)°. The mol-ecular structure is stabilized by two intra-molecular hydrogen bonds between ...

In the title compound, {(C(5)H(14)N(2))[Cd(2)Cl(6)]·H(2)O}(n), the asymmetric unit contains one piperazinediium cation, one [Cd(2)Cl(6)](2-) anion and a water mol-ecule. The coordination geometries of the two Cd(2+) cations are distorted octa-hedral. Adjacent Cd(II) atoms are inter-connected alternately by paired chloride bridges, generating polymeric chains parallel to [010]. Neighbouring chains are connected ...