Spectroscopic, crystallographic, and Hirshfeld surface characterization of nine-membered-ring-containing 9-methoxy-3,4,5,6-tetrahydro-1H-benzo[b]azonine-2,7-dione and its parent tetrahydrocarbazole
9-Methoxy-3,4,5,6-tetrahydro-1H-benzo[b]azonine-2,7-dione, C13H15NO3, (I), and 6-methoxy-1,2,3,4-tetrahydrocarbazole, C13H15NO, (II), represent the structures of a benzoazonine that contains a nine-membered ring and its parent tetrahydrocarbazole. The molecules of (I) pack together via strong amide N — H...O hydrogen bonding and weak C — H...O interactions, whereas the parent tetrahydrocarbazole (II) packs with C/N — H... π interactions, as visualized by Hirshfeld surface characterization. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - August 23, 2023 Category: Chemistry Authors: Flores, M.J. Mai, B. Tanski, J.M. Tags: crystal structure tetrahydrocarbazole benzo[b]azonine nine-membered ring hydrogen bond research communications Source Type: research
Crystal structure studies and Hirshfeld surface analysis of 4-(dimethylazaniumyl)-2-hydroxyanilinium dichloride monohydrate at 90 K
The crystal structure and a Hirshfeld surface analysis of the substituted anilinium salt 4-(dimethylazaniumyl)-2-hydroxyanilinium dichloride monohydrate, C8H14N2O+ · 2Cl − · H2O, at low temperature (90 K) are presented. The organic cation is essentially planar: the r.m.s. deviation of its non-hydrogen atoms (aside from the two methyl groups) is 0.0045 Å . The methyl carbons are 1.3125 (12) Å and 1.1278 (12) Å either side of the mean plane. The crystal packing involves extensive hydrogen bonding of types O — H...Cl, N — H...Cl, N — H...OW, and OW — HW...Cl (where W = water), which arra...
Source: Acta Crystallographica Section E - August 23, 2023 Category: Chemistry Authors: Anil Kumar, H.G. Mohan Kumar, T.M. Divakara, T.R. Geetha, D. Yathirajan, H.S. Parkin, S. Tags: crystal structure aniline derivative anilinium salt hydrogen bonding research communications Source Type: research
Crystal structures of the complexes containing macrocyclic cations [M(cyclam)]2+ (M = Ni, Zn) and tetraiodidocadmate(2 – ) anion
The asymmetric units of the isostructural compounds (1,4,8,11-tetraazacyclotetradecane- κ 4N)nickel(II) tetraiodidocadmate(II), [Ni(C10H24N4)][CdI4] (I), and triiodido-1 κ 3I- μ -iodido-(1,4,8,11-tetraazacyclotetradecane-2 κ 4N)cadmium(II)zinc(II), [CdZnI4(C10H24N4)] (II) (C10H24N4 = 1,4,8,11-tetraazacyclotetradecane, cyclam, L), consist of the centrosymmetric macrocyclic cation [M(L)]2+ [M = NiII or ZnII] with the metal ion lying on a twofold screw axis, and the tetraiodocadmate anion [CdI4]2 − located on the mirror plane. In I, the anion acts as an uncoordinated counter-ion while in II it is bound to the ZnII atom ...
Source: Acta Crystallographica Section E - August 23, 2023 Category: Chemistry Authors: Andriichuk, I.L. Shova, S. Lampeka, Y.D. Tags: crystal structure nickel zinc cyclam tetraiodocadmate research communications Source Type: research
Crystal structure of 2-{[5-(methylsulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}benzo[d]thiazole
In the structure of the title compound, C17H14N4O2, the triazole ring exhibits interplanar angles of 63.86 (2) and 76.96 (2) ° with the phenyl and benzothiazole planes, respectively. The C — C — C angle at the methylene group is rather wide at 114.28 (4) ° . The packing involves three borderline C — H...N contacts, two of which combine to form layers parallel to ac, and a pairing of the triazole rings across an inversion centre [interplanar distance of 3.1852 (2) Å ]. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - August 23, 2023 Category: Chemistry Authors: Azzam, R.A. Elgemeie, G.H. Elboshi, H.A. Jones, P.G. Tags: crystal structure triazole benzothiazole thioether research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of 3-(bromomethyl)-2-[1,2-dibromo-2-(6-nitrobenzo[d][1,3]dioxol-5-yl)ethyl]-1-(phenylsulfonyl)-1H-indole chloroform 0.585-solvate
The title indole derivative, C24H17Br3N2O6S, crystallizes with a partial occupancy [0.585 (4)] CHCl3 solvent molecule. The dihedral angles between the indole ring system and pendant nitrobenzodioxolane rings system and phenylsulfonyl ring are 4.81 (14) and 72.24 (19) ° , respectively. In the crystal, the indole molecules are linked to each other and to the chloroform molecule by weak C — H...O, C — H...Cl, C — H... π , C — Br... π and C — Cl... π and aromatic π – π stacking interactions. A Hirshfeld surface analysis was carried out and the intermolecular contacts with the most significant cont...
Source: Acta Crystallographica Section E - August 16, 2023 Category: Chemistry Authors: Achyuta, N. Kanagasabai, S. Vinayagam, P. Mohanakrishnan, A.K. Gautham, N. Gunasekaran, K. Tags: crystal structure synthesis 1-(phenylsulfonyl)-1H-indole — X... π interactions hydrogen bonding Hirshfeld surface analysis research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of 2-amino-5-{(1E)-1-[(carbamothioylamino)imino]ethyl}-4-methyl-1,3-thiazol-3-ium chloride monohydrate
In the hydrated title salt, C7H12N5S2+ · Cl − · H2O, the asymmetric unit comprises one 2-amino-5-{(1E)-1-[(carbamothioylamino)imino]ethyl}-4-methyl-1,3-thiazol-3-ium cation, one chloride anion and one water molecule of crystallization. The cation is nearly flat (r.m.s. deviation of non-H atoms is 0.0814 Å ), with the largest deviation of 0.1484 (14) Å observed for one of the methyl C atoms. In the crystal, the cations are linked by O — H...Cl, N — H...Cl, N — H...O, N — H...S and C — H...S hydrogen bonds, forming a tri-periodic network. The most important contributions to the crystal packing are...
Source: Acta Crystallographica Section E - August 16, 2023 Category: Chemistry Authors: Huseynov, E.Z. Akkurt, M. Brito, I. Bhattarai, A. Naghiyev, F.N. Asadov, K.A. Maharramov, A.M. Tags: crystal structure 1,3-thiazol-3-ium hydrogen bonds hydrogen-bonded network Hirshfeld surface analysis research communications Source Type: research
Synthesis, crystal structure and Hirshfeld surface analysis of a copper(II) complex involving 3-methylbenzoate and 2,2 ′ -bipyridine ligands
3-Methylbenzoic acid (3-mbH) and 2,2 ′ -bipyridine (bipy) reacted with a copper(II) salt forming a new mixed ligand complex, aqua(2,2 ′ -bipyridine- κ 2N,N ′ )bis(3-methylbenzoato)- κ 2O,O ′ ; κ O-copper(II) 0.68-hydrate, [Cu(C8H7O2)2(C10H8N2)(H2O)] · 0.68H2O or [Cu(3-mb)2(bipy)(H2O)] · 0.68H2O. The coordination environment of CuII is a distorted octahedron. The metal atom is attached to two 3-mb moieties, which bind in monodentate and bidentate fashions. One of the 3-mb units is disordered. The coordination environment is completed by one bipy ligand and a water molecule. A second water molecule is outside th...
Source: Acta Crystallographica Section E - August 15, 2023 Category: Chemistry Authors: Qadir, A. Tags: crystal structure coordination compound Hirshfeld surface analysis 3-methylbenzoate research communications Source Type: research
Crystal structure of a (carboxymethyl)triethylazanium bromide – 2-(triethylazaniumyl)acetate (1/1) hydrogen-bonded dimer
The title compound, C8H18NO2+ · Br − · C8H17NO2, crystallizes as the bromide salt of a 50:50 mixture of (triethylazaniumyl)carboxylic acid and the zwitterionic (triethylazaniumyl)carboxylate. The two organic entities are linked by a half-occupied bridging carboxylic acid hydrogen atom that is hydrogen-bonded to the carboxylate group of the second molecule. The tetralkylammonium group adopts a nearly perfect tetrahedral shape around the nitrogen atom with bond lengths that agree with known values. The carboxylic acid/carboxylate group is oriented anti to one of the ethyl groups on the ammonium group, and the carbonyl ox...
Source: Acta Crystallographica Section E - August 10, 2023 Category: Chemistry Authors: Carlson, F.M. Staples, R.J. Biros, S.M. Tags: crystal structure asymmetric hydrogen bond bromide salt intermolecular O — H...O hydrogen bond intramolecular C research communications Source Type: research
Synthesis, crystal structure and Hirshfeld surface analysis of 5-[2-(dicyanomethylidene)hydrazin-1-yl]-2,4,6-triiodoisophthalic acid ethanol monosolvate
The title compound, C11H3I3N4O4 · C2H6O, crystallizes in the triclinic P\overline{1} space group with one independent molecule and one ethanol solvent molecule in the asymmetric unit. The benzene ring and the methylcarbonohydrazonoyl dicyanide group of the main molecule makes a dihedral angle of 57.91 (16) ° . In the crystal, O — H...O and N — H...O hydrogen bonds link pairs of molecules, forming dimers with R22(14) motifs. These dimers are connected by O — H...O hydrogen bonds into chains along the a-axis direction, forming R22(16) ring motifs. Further O — H...O interactions involving the ethanol solvent mol...
Source: Acta Crystallographica Section E - August 4, 2023 Category: Chemistry Authors: Aliyeva, F.S. Mammadova, G.Z. Akkurt, M. Ç elikesir, S.T. Bhattarai, A. Tags: crystal structure hydrogen bonds three dimensional network — I... π interactions Hirshfeld surface analysis research communications Source Type: research
A nickel(II) complex with an unsymmetrical tetradentate chelating ligand derived from pyridine-2,6-dicarbaldehyde and 2-aminothiophenol
[(2-{[6-(1,3-Benzothiazol-2-yl)pyridin-2-yl]carbonylazanidyl}phenyl)sulfanido]nickel(II), [Ni(C19H11N3OS2)], crystallizes in the centrosymmetric monoclinic space group P21/n with one molecule in the asymmetric unit. The expected ligand, a bis-Schiff base derived from pyridine-2,6-dicarbaldehyde and 2-aminothiophenol, had modified in situ in a both unexpected and unsymmetrical fashion. One arm had cyclized to form a benzo[d]thiazol-2-yl functionality, while the imine linkage of the second arm had oxidized to an amide group. The geometry about the central NiII atom is distorted square-planar N3S. The molecules form supramole...
Source: Acta Crystallographica Section E - August 4, 2023 Category: Chemistry Authors: Al-Zeidaneen, F.K. Anson, C.E. Powell, A.K. Tags: crystal structure nickel chelate ligand ligand modification research communications Source Type: research
Structures of rac-2,4:3,5-dimethylene xylitol derivatives
The structures of three racemic (tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)methanol derivatives are reported, namely, 4-[(methylsulfonyloxy)methyl]-2,4,4a,6,8,8a-hexahydro-[1,3]dioxino[5,4-d][1,3]dioxine, C8H14O7S, 1, 4-[(benzyloxy)methyl]-2,4,4a,6,8,8a-hexahydro-[1,3]dioxino[5,4-d][1,3]dioxine, C14H18O5, 2, and 4-[(anilinocarbonyl)methyl]-2,4,4a,6,8,8a-hexahydro-[1,3]dioxino[5,4-d][1,3]dioxine, C14H17NO6, 3. Mesylate ester 1 at 173 K has triclinic P\overline{1} symmetry and both benzyl ether 2 at 173 K and phenyl urethane 3 have monoclinic P21/c symmetry. These structures are of interest because of the confor...
Source: Acta Crystallographica Section E - August 4, 2023 Category: Chemistry Authors: Satlow, M. Williard, P.G. Tags: xylitol pentose cis-1,3,5,7-tetraoxadecalin cis-decalin conformation crystal structure research communications Source Type: research
Crystal structure of bis(3,5-dichloro-2-hydroxybenzyl)(2-methoxyethyl)amine
The title compound, systematic name 4,4 ′ ,6,6 ′ -tetrachloro-2,2 ′ -{[(2-methoxyethyl)azanediyl]bis(methylene)}diphenol (C17H17Cl4NO, 1), was prepared via a modified Mannich reaction between 2-methoxyethylamine, 2,4-dichlorophenol, and aqueous formaldehyde. The resulting amine bis(phenol) provides an interesting comparison to related species as a result of the electron-withdrawing substituents on the phenol rings, in combination with similar steric parameters. One of the Cl atoms was modeled as a two-component disorder with partial occupancies of 0.49 (3) and 0.51 (3), while the pendant ether group was model...
Source: Acta Crystallographica Section E - August 4, 2023 Category: Chemistry Authors: Wile, B.M. Griffith, C.L. Johnson, A.R. Tags: crystal structure phenol amine ether aminebis(phenol) research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of 7-[(6-hydroxy-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one
(Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - August 1, 2023 Category: Chemistry Authors: Karimli, E.G. Khrustalev, V.N. Akkurt, M. Khalilov, A.N. Bhattarai, A. Aleskerova, A.N. Mamedov, İ .G. Tags: research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of 7-[(6-hydroxy-2,5,5,8a-tetramethyldecahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one
(Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - August 1, 2023 Category: Chemistry Authors: Karimli, E.G. Khrustalev, V.N. Akkurt, M. Khalilov, A.N. Bhattarai, A. Aleskerova, A.N. Mamedov, İ .G. Tags: research communications Source Type: research
Diastereotopic groups in two new single-enantiomer structures (R2)P(O)[NH-(+)CH(C2H5)(C6H5)] (R = OC6H5 and C6H5)
The crystal structures of two single-enantiomer compounds, i.e. diphenyl [(R)-(+)- α -ethylbenzylamido]phosphate, C21H22NO3P or (C6H5O)2P(O)[NH-(R)-(+)CH(C2H5)(C6H5)] (I), and N-[(R)-(+)- α -ethylbenzyl]-P,P-diphenylphosphinic amide, C21H22NOP or (C6H5)2P(O)[NH-R-(+)CH(C2H5)(C6H5)] (II), were studied. The different environments at the phosphorus atoms, (O)2P(O)(N) and (C)2P(O)(N), allow the P=O/P — N bond strengths to be compared, as well as the N — H...O=P hydrogen-bond strengths, and P=O/N — H vibrations. The following characteristics related to diastereotopic C6H5O/C6H5 groups in I/II were considered: geometry p...
Source: Acta Crystallographica Section E - August 1, 2023 Category: Chemistry Authors: Eslami, F. Pourayoubi, M. Sabbaghi, F. Sko ř epov á , E. Du š ek, M. Baniyaghoob, S. Tags: phosphoramide phosphinamide single-enantiomer diastereotopic groups X-ray crystallography crystal structure research communications Source Type: research
