Crystal structures and Hirshfeld surface analyses of N,N-dimethylacetamide – 1-(dimethyl- λ 4-azanylidene)ethan-1-ol tribromide (1/1), N,N-dimethylacetamide – 1-(dimethyl- λ 4-azanylidene)ethan-1-ol dibromidoiodate (1/1) and N,N-dimethylacetamide – 1-(dimethyl- λ 4-azanylidene)ethan-1-ol dichloridoiodate (1/1)
In the title compounds, N,N-dimethylacetamide – 1-(dimethyl- λ 4-azanylidene)ethan-1-ol tribromide (1/1), C4H9NO · C4H10NO+ · Br3 − or [(C4H9NO) · (C4H10NO)](Br3), (I), N,N-dimethylacetamide – 1-(dimethyl- λ 4-azanylidene)ethan-1-ol dibromidoiodate (1/1), C4H9NO · C4H10NO+ · Br2I − or [(C4H9NO) · (C4H10NO)](Br2I), (II), and N,N-dimethylacetamide – 1-(dimethyl- λ 4-azanylidene)ethan-1-ol dichloridoiodate (1/1), C4H9NO · C4H10NO+ · Cl2I − or [(C4H9NO) · (C4H10NO)] · (Cl2I), (III), all the anions are almost linear in geometry and all the cations, except for the methyl H atoms, are essentially planar. ...
Source: Acta Crystallographica Section E - July 4, 2023 Category: Chemistry Authors: Mammadova, G.Z. Mertsalov, D.F. Shchevnikov, D.M. Grigoriev, M.S. Akkurt, M. Y ı ld ı r ı m, S. Ö . Bhattarai, A. Tags: crystal structure dimethylacetamide trihalide hydrogen bond Hirshfeld surface analysis research communications Source Type: research
Synthesis, crystal structure and Hirshfeld surface analysis of naphthalene-2,3-diyl bis(3-benzyloxy)benzoate
In the title compound, C38H28O6, the dihedral angles between the naphthalene ring system and its pendant benzyloxy rings A and B are 88.05 (7) and 80.84 (7) ° , respectively. The dihedral angles between the A and B rings and their attached phenyl rings are 49.15 (8) and 80.78 (8) ° , respectively. In the extended structure, the molecules are linked by weak C — H...O and C — H... π hydrogen bonds, and π – π stacking interactions, which variously generate C(11) chains and R22(12) loops as part of a three-dimensional network. The Hirshfeld surface [fingerprint contributions = H...H (42.3%), C...H...
Source: Acta Crystallographica Section E - July 4, 2023 Category: Chemistry Authors: Anil Kumar, H. Selvanandan, S. Srinivasa, H.T. Venkateshappa, G. Palakshamurthy, B.S. Tags: crystal structure naphthalene Hirshfeld surface benzoate research communications Source Type: research
Co-crystallization of N ′ -benzylidenepyridine-4-carbohydrazide and benzoic acid via autoxidation of benzaldehyde
The 1:1 co-crystal N ′ -[(2-methylphenyl)methylidene]pyridine-4-carbohydrazide – benzoic acid (1/1), C13H11N3O · C7H6O2, formed unexpectedly after autoxidation of benzaldehyde during the slow evaporation process of a solution of isoniazid in benzaldehyde. The original intent of the synthesis was to modify isoniazid with benzaldehyde and crystallize the product in order to improve efficacy against Mycobacteria species, but benzoic acid formed spontaneously and co-crystallized with the intended product, N ′ -benzylidenepyridine-4-carbohydrazide. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - July 4, 2023 Category: Chemistry Authors: Setshedi, I.B. Lemmerer, A. Smith, M.G. Tags: crystal structure autoxidation benzoic acid isoniazid research communications Source Type: research
Crystallographic and spectroscopic characterization of two 1-phenyl-1H-imidazoles: 4-(1H-imidazol-1-yl)benzaldehyde and 1-(4-methoxyphenyl)-1H-imidazole
The title compounds, C10H8N2O, (I), and C10H10N2O, (II), are two 1-phenyl-1H-imidazole derivatives, which differ in the substituent para to the imidazole group on the arene ring, i.e. a benzaldehyde, (I), and an anisole, (II). Both molecules pack with different motifs via similar weak C — H...N/O interactions and differ with respect to the angles between the mean planes of the imidazole and arene rings [24.58 (7) ° in (I) and 43.67 (4) ° in (II)]. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - June 30, 2023 Category: Chemistry Authors: McClements, I.F. Wiesler, C.R. Tanski, J.M. Tags: crystal structure 1-phenyl-1H-imidazole derivatives weak intermolecular interactions non-centrosymmetric space group research communications Source Type: research
The synthesis, crystal structure and spectroscopic analysis of (E)-3-(4-chlorophenyl)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)prop-2-en-1-one
The synthesis, crystal structure and spectroscopic analysis of (E)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(4-chlorophenyl)prop-2-en-1-one (C17H13ClO3), a substituted chalcone, are described. The overall geometry of the molecule is largely planar (r.m.s. deviation = 0.1742 Å ), but slightly kinked, leading to a dihedral angle between the planes of the benzene rings at either side of the molecule of 8.31 (9) ° . In the crystal, only weak interactions determine the packing motifs. These include C — H...O and C — H...Cl hydrogen bonds and π – π overlap of aromatic rings. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - June 30, 2023 Category: Chemistry Authors: Vinaya Richard, A.S. Murthy, S.M. Basavaraju, Y.B. Yathirajan, H.S. Parkin, S. Tags: crystal structure chalcone π – interaction research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of bis{(Z)-N ′ -[(E)-(furan-2-yl)methylidene]carbamohydrazonothioato}nickel(II) methanol disolvate
In the title complex, [Ni(C6H6N3OS)2] · 2CH3OH, the NiII atom is coordinated by the S and N atoms of two N ′ -[(Z)-(furan-2-yl)methylidene]carbamohydrazonothioic acid ligands in a distorted square-planar geometry. The two mutual ligands bound to NiII are also connected by C — H...S interactions, while the H atoms of the NH2 group of the ligands form R44(8) motifs with the O atoms of the solvent ethyl alcohol molecules. At the same time, the OH groups of the solvent ethyl alcohol molecules form parallel layers to the (011) plane by the O — H...N interactions with the ligand N atom that is not bonded to the NiII atom....
Source: Acta Crystallographica Section E - June 30, 2023 Category: Chemistry Authors: Azizova, A.N. Mammadova, G.Z. Ç elikesir, S.T. Akkurt, M. Bhattarai, A. Tags: crystal structure ligands distorted square-planar geometry hydrogen bonds Hirshfeld surface analysis research communications Source Type: research
Synthesis, crystal structure and Hirshfeld surface analysis of tert-butyl 4-[4-(difluoromethoxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
The 1,4-dihydropyridine ring of the title compound, C24H29F2NO4, adopts a distorted boat conformation, while the cyclohexene ring is in an almost twist-boat conformation. In the crystal, N — H...O and C — H...O hydrogen bonds as well as C — H... π interactions connect molecules, forming layers parallel to the (100) plane. These layers are linked by van der Waals forces and C — H...F interactions, which consolidate the crystal structure. Hirshfeld surface analysis shows the major contributions to the crystal packing are from H...H (54.1%), F...H/H...F (16.9%), O...H/H...O (15.4%) and C...H/H...C (12.6%) contacts. (...
Source: Acta Crystallographica Section E - June 30, 2023 Category: Chemistry Authors: Pehlivanlar, E. Y ı ld ı r ı m, S. Ö . Ş im ş ek, R. Akkurt, M. Butcher, R.J. Bhattarai, A. Tags: crystal structure hydrogen bonds van der Waals forces — H...F interactions Hirshfeld surface analysis research communications Source Type: research
catena-Poly[[bis(diaqualithium)]- μ 4-3,3 ′ ,5,5 ′ -tetranitro-4,4 ′ -bipyrazole-1,1 ′ -diido]: a new moisture-insensitive alkali-metal energetic salt with a well-defined network structure
In the structure of the title salt, [Li2(C6N8O8)(H2O)4]n, the 3,3 ′ ,5,5 ′ -tetranitro-4,4 ′ -bipyrazole-1,1 ′ -diide dianion [{TNBPz}2 − ] is situated across the twofold axis. The distorted coordination octahedra around Li+ involve four short bonds with two pyrazolate N atoms and two aqua ligands [Li — N(O) = 1.999 (3) – 2.090 (2) Å ] and two longer contacts with nitro-O atoms [2.550 (2), 2.636 (2) Å ]. When combined with μ 4-{TNBPz}2 − , this generates a mono-periodic polymeric structure incorporating discrete centrosymmeric [(H2O)2Li – (dinitropyrazolato)2 – Li(H2O)2] units...
Source: Acta Crystallographica Section E - June 20, 2023 Category: Chemistry Authors: Domasevitch, K.V. Senchyk, G.A. Krautscheid, H. Tags: crystal structure lithium nitropyrazoles energetic materials hydrogen bonding research communications Source Type: research
Crystal structure of 5-( β -d-glucopyranosylthio)-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
In the structure of the title compound, C15H19N3O5S2, the bond lengths at the linking sulfur atom are significantly different [1.7473 (17) and 1.811 (2) Å ], and the angle at the exocyclic nitrogen atom is wide at 128.45 (18) ° . The interplanar angle between the tolyl and thiadiazole rings is 9.2 (1) ° . The complex hydrogen-bonding pattern, involving five donors and five acceptors, can be broken down into a one-dimensional ribbon parallel to the b axis, involving hydrogen bonds of the sugar residues only, and a two-dimensional layer structure parallel to the ab plane, based on the N — H...O and O...
Source: Acta Crystallographica Section E - June 20, 2023 Category: Chemistry Authors: Abu-Zaied, M.A. Hebishy, A.M.S. Elgemeie, G.H. Salama, H.T. Jones, P.G. Tags: glucose thiadiazole crystal structure hydrogen bonds research communications Source Type: research
3,5-Lutidine pentaaqua sulfate complexes of first-row transition metals: [M(3,5-lutidine)(H2O)5]SO4, with M = Mn, Co, Ni, and Zn
The reactions of MnSO4 · H2O, CoSO4 · 7H2O, NiSO4 · 6H2O and ZnSO4 · 7H2O with 3,5-lutidine (3,5-dimethylpyridine) yield crystals of pentaaqua(3,5-dimethylpyridine- κ N)manganese(II) sulfate, [Mn(C7H9N)(H2O)5]SO4, (1), pentaaqua(3,5-dimethylpyridine- κ N)cobalt(II) sulfate, [Co(C7H9N)(H2O)5]SO4, (2), pentaaqua(3,5-dimethylpyridine- κ N)nickel(II) sulfate, [Ni(C7H9N)(H2O)5]SO4, (3), and pentaaqua(3,5-dimethylpyridine- κ N)zinc(II) sulfate, [Zn(C7H9N)(H2O)5]SO4, (4), which were characterized by single-crystal X-ray diffraction. The four crystals are isostructural, demonstrating near identical unit-cell parameters and...
Source: Acta Crystallographica Section E - June 16, 2023 Category: Chemistry Authors: Golen, J.A. Manke, D.R. Tags: crystal structure lutidine sulfate transition metal coordination chemistry research communications Source Type: research
Synthesis, crystal structure and Hirshfeld surface analysis of bis(caffeinium) hexachloridoplatinum(IV) in comparison with some related compounds
The molecular and crystal structure of the title compound, (C8H11N4O2)2[PtCl6], synthesized from hexachloroplatinic acid and caffeine in methanol, was studied by single-crystal X-ray diffraction. The caffeinium cations form a double layer via hydrogen bonds and π -stacking interactions. The Hirshfeld surface analysis showed that the largest contribution to the crystal packing is made by H...H (31.2%), H...Cl/Cl...H (22.6%), O...H/H...O (21.9%) contacts for the cation and H...Cl/Cl...H (79.3%) contacts for the anion. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - June 16, 2023 Category: Chemistry Authors: Zagidullin, K.A. Novikov, A.P. Zelenina, D.A. Grigoriev, M.S. German, K.E. Tags: crystal structure platinum Pt caffeine Hirshfeld surface analysis hexahalide π -stacking research communications Source Type: research
Crystal structures and Hirshfeld surface analyses of (E)-1-[1-(4-tert-butylphenyl)-2,2-dichloroethenyl]-2-phenyldiazene, (E)-1-[1-(4-tert-butylphenyl)-2,2-dichloroethenyl]-2-(4-methylphenyl)diazene, (E)-1-[1-(4-tert-butylphenyl)-2,2-dichloroethenyl]-2-(4-methoxyphenyl)diazene and (E)-1-[1-(4-tert-butylphenyl)-2,2-dichloroethenyl]-2-(3-methylphenyl)diazene
The crystal structures and Hirshfeld surface analyses of four similar azo compounds are reported. (E)-1-[1-(4-tert-Butylphenyl)-2,2-dichloroethenyl]-2-phenyldiazene, C18H18Cl2N2, (I), and (E)-1-[1-(4-tert-butylphenyl)-2,2-dichloroethenyl]-2-(4-methylphenyl)diazene, C19H20Cl2N2, (II), crystallize in the monoclinic space group C2/c with Z = 8, and (E)-1-[1-(4-tert-butylphenyl)-2,2-dichloroethenyl]-2-(4-methoxyphenyl)diazene, C19H20Cl2N2O, (III), in the monoclinic space group P21/c with Z = 4. (E)-1-[1-(4-tert-Butylphenyl)-2,2-dichloroethenyl]-2-(3-methylphenyl)diazene, C19H20Cl2N2, (IV), crystallizes in the triclinic space g...
Source: Acta Crystallographica Section E - June 13, 2023 Category: Chemistry Authors: Maharramov, A. Shikhaliyev, N.Q. Qajar, A. Atakishiyeva, G.T. Niyazova, A. Khrustalev, V.N. Akkurt, M. Y ı ld ı r ı m, S. Ö . Bhattarai, A. Tags: crystal structure azo compounds — H... π and C Cl... interactions Hirshfeld surface analysis research communications Source Type: research
Crystal structure of 1-(4-bromophenyl)but-3-yn-1-one
The title compound, 1-(4-bromophenyl)but-3-yn-1-one, C10H7BrO, crystallizes in the monoclinic space group P21/n with one molecule in the asymmetric unit. The structure displays a planar geometry. The crystal structure is consolidated by C — H...O hydrogen bonding and a short C=O...C[triple-bond]C (acetylene) contacts. Hirshfeld surface analysis indicates that H...H, C...H/H...C and H...Br/Br...H interactions play a more important role in consolidating the crystal structure compared to H...O/O...H and C...C contacts. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - June 13, 2023 Category: Chemistry Authors: Siddiqui, S.K. Ramana, C.V. Gonnade, R.G. Tags: crystal structure intermolecular interactions Hirshfeld surface analysis research communications Source Type: research
Cyclopentadienone triisocyanide iron complexes: general synthesis and crystal structures of tris(2,6-dimethylphenyl isocyanide)( η 4-tetraphenylcyclopentadienone)iron and tris(naphthalen-2-yl isocyanide)( η 4-tetraphenylcyclopentadienone)iron acetone hemisolvate
Irradiation of a toluene solution containing cyclopentadienone tricarbonyl iron complexes and isocyanides with blue LEDs afforded the formation and isolation of 12 triisocyanide complexes, two of which, namely tris(2,6-dimethylphenyl isocyanide)( η 4-tetraphenylcyclopenatedienone)iron, [Fe(C9H9N)3(C29H20O)], and tris(naphthalen-2-yl isocyanide)( η 4-tetraphenylcyclopenatedienone)iron acetone hemisolvate, [Fe(C11H7N)3(C29H20O)]2 · C3H6O, could be characterized crystallographically. The air-stable compounds were purified by column chromatography and were characterized by 1H NMR, 13C NMR, elemental analysis and HRMS. NMR a...
Source: Acta Crystallographica Section E - June 13, 2023 Category: Chemistry Authors: B ü tikofer, A. Chen, P. Tags: crystal structure isocyanide cyclopentadienone iron complex LEDs research communications Source Type: research
Crystal structures of two SmIII complexes with dipicolinate [DPA]2 − ligands: comparison of luminescent properties of products obtained at different pH values
The formation of the two title compounds, Na3[Sm(DPA)3] · 14H2O trisodium tris(pyridine-2,6-dicarboxylato- κ 3O2,N,O6)samarate(III) tetradecahydrate, Na3[Sm(C7H3NO4)3] · 14H2O, and catena-poly[[[diaqua(6-carboxypyridine-2-carboxylato- κ 3O2,N,O6)samarium(III)]- μ -pyridine-2,6-dicarboxylato- κ 4O2,N,O6:O2] tetrahydrate], {[Sm(C7H3NO4)(C7H4NO4)(H2O)2] · 4H2O}n, depends on the pH value adjusted with NaOH solution. In both crystal structures, the coordination spheres of the SmIII cations were found to be best described by a tricapped trigonal prism (TTP), with a more regular O6N3 donor set for Na3[Sm(DPA)3] · 14H2O th...
Source: Acta Crystallographica Section E - June 9, 2023 Category: Chemistry Authors: Mortensen, S.S. S ø rensen, T.J. Tags: crystal structure luminescence samarium(III) PXRD hydrogen bonding research communications Source Type: research
