Crystal structure, Hirshfeld surface and crystal void analysis, intermolecular interaction energies, DFT calculations and energy frameworks of 2H-benzo[b][1,4]thiazin-3(4H)-one 1,1-dioxide
In the title molecule, C8H7NO3S, the nitrogen atom has a planar environment, and the thiazine ring exhibits a screw-boat conformation. In the crystal, corrugated layers of molecules parallel to the ab plane are formed by N — H...O and C — H...O hydrogen bonds together with C — H... π (ring) and S=O... π (ring) interactions. The layers are connected by additional C — H...O hydrogen bonds and π -stacking interactions. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H...O/O...H (49.4%), H...H (23.0%) and H...C/C...H (14.1%) interactions. The volume of the ...
Source: Acta Crystallographica Section E - October 19, 2023 Category: Chemistry Authors: Irrou, E. Ait Elmachkouri, Y. Mazzah, A. H ö kelek, T. Haoudi, A. Mague, J.T. Taha, M.L. Sebbar, N.K. Tags: Crystal structure hydrogen bond — H... π (ring) interaction -stacking sulfone research communications Source Type: research
Synthesis, crystal structure and Hirshfeld surface analysis of 1-(12-bromododecyl)indoline-2,3-dione
In the title compound, C20H28BrNO2, the indoline portion is almost planar and the 12-bromododecyl chain adopts an all-trans conformation apart from the gauche terminal C — C — C — Br fragment. A micellar-like structure is generated in the crystal by C — H...O hydrogen bonds and π -stacking interactions between indolinedione head groups and intercalation of the 12-bromododecyl tails. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (58.9%), H...O/O...H (17.9%) and H...Br/Br...H (9.5%) contacts. A density functional theory ...
Source: Acta Crystallographica Section E - October 19, 2023 Category: Chemistry Authors: Rharmili, N. Abdellaoui, O. Haoudi, A. Mague, J.T. H ö kelek, T. Ouazzani Chahdi, F. Kandri Rodi, Y. Mazzah, A. Sebbar, N.K. Tags: crystal structure indoline-2,3-dione hydrogen bond dodecyl π stacking intercalation research communications Source Type: research
Synthesis, crystal structure and thermal properties of poly[[ μ -1,2-bis(pyridin-4-yl)ethene- κ 2N:N ′ - μ -bromido-copper(I)] 1,2-bis(pyridin-4-yl)ethene 0.25-solvate]
The reaction of copper(I) bromide with 1,2-bis(pyridin-4-yl)ethene in acetonitrile leads to the formation of the title compound, {[CuBr(C12H10N2)] · 0.25C12H10N2}n or CuBr(4-bpe) · 0.25(4-bpe) [4-bpe = 1,2-bis(pyridin-4-yl)ethene]. The asymmetric unit consists of one copper(I) cation and one bromide anion in general positions as well as two crystallographically independent half 4-bpe ligands and a quarter of a disordered 4-bpe solvate molecule that are completed by centers of inversion. The copper(I) cations are tetrahededrally coordinated as CuBr2N2 and linked by pairs of μ -1,1-bridging bromide anions into centrosymme...
Source: Acta Crystallographica Section E - October 19, 2023 Category: Chemistry Authors: N ä ther, C. M ü ller-Meinhard, A. Jess, I. Tags: crystal structure synthesis thermal properties copper(I) 1,2-bis(pyridin-4-yl)ethene research communications Source Type: research
Crystal structures of five halido gold complexes involving piperidine or pyrrolidine as ligands or (protonated) as cations
In bromido(pyrrolidine- κ N)gold(I) bis(pyrrolidine- κ N)gold(I) bromide, [AuBr(pyr)] · [Au(pyr)2]Br (pyr = pyrrolidine, C4H9N), 2, alternating [AuBr(pyr)] molecules and [Au(pyr)2]+ cations are connected by aurophilic contacts to form infinite chains of residues parallel to the b axis. The chains are cross-linked by three N — H...Br − hydrogen bonds and an Au...Br contact to form a layer structure parallel to the ab plane. Trichlorido(piperidine- κ N)gold(III), [AuCl3(pip)] (pip = piperidine, C5H11N), 3, consists of molecules with the expected square-planar coordination at the gold atom, which are connected by an N...
Source: Acta Crystallographica Section E - October 10, 2023 Category: Chemistry Authors: D ö ring, C. Jones, P.G. Tags: crystal structure gold piperidine pyrrolidine secondary interactions research communications Source Type: research
Synthesis and crystal structure of 2-(anthracen-9-yl)-1-(tert-butyldimethylsilyl)-3,6-dihydro-1 λ 4,2 λ 4-azaborinine
The title compound, C24H30BNSi (I), is an asymmetric 1,2,3,6-tetrahydro-1,2-azaborinine consisting of a BN-substituted cyclohexadiene analog with a B-anthracenyl substituent. A ring-closing metathesis with subsequent substitution of the obtained BCl 1,2-azaborinine using anthracenyl lithium yielded the title compound I. The asymmetric unit (Z = 8) belongs to the orthorhombic space group Pbca and shows an elongated N — C bond compared to previously reported BN-1,4-cyclohexadiene [Abbey et al. (2008) J. Am. Chem. Soc. 130, 7250 – 7252]. The primarily contributing surface interactions are H...H and C...H/H...C (as elucida...
Source: Acta Crystallographica Section E - October 10, 2023 Category: Chemistry Authors: Gliese, P.J. Appiarius, Y. Scheele, T. Lork, E. Neudecker, T. Staubitz, A. Tags: crystal structure 1,2-azaborinine boron – nitrogen bond nitrogen heterocycle ring-closing metathesis BN cyclohexene research communications Source Type: research
Crystal structure of Cs2GdNb6Cl15O3 in the structural evolution of niobium oxychlorides with octahedral Nb6-cluster units
Cs2GdNb6Cl15O3, dicaesium gadolinium hexaniobium pentadecachloride trioxide, was synthesized by solid-state reactions starting from a stoichiometric mixture of CsCl, Gd2O3, Nb, NbCl5, and Nb2O5. The crystal structure is based on octahedral Nb6 cluster units (point group symmetry 3.2) with composition [(Nb6Cli9Oi3)Cla6]5 – where i and a denote inner and outer ligands. Cs2GdNb6Cl15O3 exhibits 14 valence electrons per cluster unit. The cluster units are linked to each other by CsI and GdIII atoms, whereby CsI (site symmetry 3..) is 12-coordinated by six Cli and six Cla ligands belonging to six neighboring cluster units and ...
Source: Acta Crystallographica Section E - October 10, 2023 Category: Chemistry Authors: Silaban, S. Haryani, M.E. Gulo, F. Perrin, C. Tags: cluster compound crystal structure valence electron count research communications Source Type: research
Crystal structure of dibenzylammonium hydrogen (4-aminophenyl)arsonate monohydrate
The title salt, C14H16N+ · C6H7AsNO3 − · H2O or [(C6H5CH2)2NH2][H2NC6H4As(OH)O2] · H2O, (I), was synthesized by mixing an aqueous solution of (4-aminophenyl)arsonic acid with an ethanolic solution of dibenzylamine at room temperature. Compound I crystallizes in the monoclinic P21/c space group. The three components forming I are linked via N — H...O and O — H...O intermolecular hydrogen bonds, resulting in the propagation of an infinite zigzag chain. Additional weak interactions between neighbouring chains, such as π – π and N — H...O contacts, involving phenyl rings, – NH2 and – As(OH)O3 functions, and ...
Source: Acta Crystallographica Section E - October 5, 2023 Category: Chemistry Authors: Traor é , B. Diallo, W. Sidib é , M. Diop, L. Plasseraud, L. Cattey, H. Tags: crystal structure group 15 - pnictogen elements organic salt phenylarsonic derivatives hydrogen bonds infinite chain research communications Source Type: research
Synthesis, crystal structure and in vitro anti-proliferative activity of 2-[(4-acetylphenyl)carbamoyl]phenyl acetate
2-[(4-Acetylphenyl)carbamoyl]phenyl acetate, C17H15NO4, has been synthesized and structurally characterized. In the structure, N — H...O hydrogen-bonding interactions form chains of molecules aligned along the [101] direction. The chains are linked by π – π and C — H... π interactions, forming a three dimensional network. The compound has been screened for in vitro anti-proliferative activity revealing considerable activity. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - October 5, 2023 Category: Chemistry Authors: Mohamed-Ezzat, R.A. Kariuki, B.M. Srour, A.M. Tags: crystal structure aspirin derivative NCI 60 cell line anti-proliferative activity research communications Source Type: research
Synthesis, crystal structure and Hirshfeld analysis of trans-bis{(2E)-N-phenyl-2-[(2E)-3-phenyl-2-propen-1-ylidene]hydrazinecarbothioamidato- κ 2N1,S}palladium(II)
The reaction of (2E)-N-phenyl-2-[(2E)-3-phenyl-2-propen-1-ylidene]hydrazinecarbothioamide (common name: cinnamaldehyde-4-phenylthiosemicarbazone) deprotonated with NaOH in ethanol with an ethanolic suspension of PdII chloride in a 2:1 molar ratio yielded the title compound, [Pd(C16H14N3S)2]. The anionic ligands act as metal chelators, κ 2N1S-donors, forming five-membered rings with a trans-configuration. The PdII ion is fourfold coordinated in a slightly distorted square-planar geometry. For each ligand, one H...S and one H...N intramolecular interactions are observed, with S(5) and S(6) graph-set motifs. Concerning the H...
Source: Acta Crystallographica Section E - October 5, 2023 Category: Chemistry Authors: Melo, A.P.L. de Martins, B.B. Bresolin, L. Tirloni, B. Oliveira, A.B. de Tags: palladium(II) thiosemicarbazone complex cinnamaldehyde 4-phenylthiosemicarbazone Hirshfeld surface analysis crystal structure research communications Source Type: research
Carbon dioxide capture from air leading to bis[N-(5-methyl-1H-pyrazol-3-yl- κ N2)carbamato- κ O]copper(II) tetrahydrate
A mononuclear square-planar CuII complex of (5-methyl-1H-pyrazol-3-yl)carbamate, [Cu(C5H6N3O2)2] · 4H2O, was synthesized using a one-pot reaction from 5-methyl-3-pyrazolamine and copper(II) acetate in water under ambient conditions. The adsorption of carbon dioxide from air was facilitated by the addition of diethanolamine to the reaction mixture. While diethanolamine is not a component of the final product, it plays a pivotal role in the reaction by creating an alkaline environment, thereby enabling the adsorption of atmospheric carbon dioxide. The central copper(II) atom is in an (N2O2) square-planar coordination enviro...
Source: Acta Crystallographica Section E - October 5, 2023 Category: Chemistry Authors: Sirenko, V.Y. Kuzevanova, I.S. Vynohradov, O.S. Naumova, D.D. Shova, S. Tags: 5-methyl-3-pyrazolamine copper(II) acetate diethanolamine Hirshfeld surface analysis crystal structure copper(II) complexes research communications Source Type: research
Unusual reaction of (E)-2-[(benzo[d]thiazol-2-ylimino)methyl]-5-(diethylamino)phenol with triphenylborane: crystal structures and optical properties
The molecular and crystal structure of (E)-2-[(benzo[d]thiazol-2-ylimino)methyl]-5-(diethylamino)phenol (C18H19N3O2S, Et2N-Bz) and its unexpected reaction product with triphenylborane, 2,2-diphenyl-1,3-dioxa-2-borata-1,2-dihydronaphthalene [systematic name: N,N-diethyl-2,2-diphenyl-2H-1,3 λ 3,2 λ 4-benzodioxaborinin-7-amine, C23H24BNO2, (I)] are described. For Et2N-Bz, the hydroxyl group is involved in an intramolecular hydrogen bond with the imino nitrogen atom and the C=N bond displays an E configuration. The crystal packing is characterized by layers of inversion dimers parallel to the (10\overline{1}) plane and chain...
Source: Acta Crystallographica Section E - October 3, 2023 Category: Chemistry Authors: Le Thi Hong, H. Le Phuong, T. Van Pham, T. Minh Thi Nguyen, H. Van Meervelt, L. Tags: crystal structure benzothiazole boranils fluorescence aggregation-induced emission research communications Source Type: research
Crystal structure of bis(3-carboxy-1-methylpyridinium) octabromide
The crystal structure of the title salt, bis(3-carboxy-1-methylpyridinium) octabromide, 2C7H8NO2+ · Br82 − , consists of 3-carboxy-1-methylpyridinium (N-methylnicotinic acid) cations, which are stacked between relatively rare [Br8]2 – anions. The polybromide [Br8]2 – anion has point group symmetry \overline{1} and can be described as being composed of two [Br3] − anions connected with a Br2 molecule in a Z-shaped manner. Contacts between neighboring octabromide anions ensure the creation of pseudo-polymeric chains propagating along [111]. The organic cations are located between anionic chains and are connected to ...
Source: Acta Crystallographica Section E - October 3, 2023 Category: Chemistry Authors: Sirenko, V.Y. Naumova, D.D. Golenya, I.A. Shova, S. Gural'skiy, I.A. Tags: crystal structure octabromide anion polyhalogen ions N-methylnicotinic acid research communications Source Type: research
Synthesis, crystal structure and reactivity of bis( μ -2-methylpyridine N-oxide- κ 2O:O)bis[dibromido(2-methylpyridine N-oxide- κ O)cobalt(II)] butanol monosolvate
Reaction of CoBr2 with 2-methylpyridine N-oxide in n-butanol leads to the formation of the title compound, [CoBr2]2(2-methylpyridine N-oxide)4 · n-butanol or [Co2Br4(C6H7NO)4] · C4H10O. The asymmetric unit of the title compound consists of one CoII cation as well as two bromide anions and two 2-methylpyridine N-oxide coligands in general positions and one n-butanol molecule that is disordered around a center of inversion. The CoII cations are fivefold coordinated by two bromide anions and one terminal as well as two bridging 2-methylpyridine N-oxide and linked by two symmetry-related μ -1,1(O,O) 2-methylpyridine N-oxide...
Source: Acta Crystallographica Section E - October 3, 2023 Category: Chemistry Authors: N ä ther, C. Jess, I. Tags: crystal structure synthesis thermoanalytical investigations cobalt thiocyanate 2-methylpyridine N-oxide research communications Source Type: research
Synthesis, crystal structure, stereochemical and Hirshfeld surface analysis of trans-diaquabis(1-phenylpropane-1,2-diamine- κ 2N,N ′ )nickel(II) dichloride dihydrate
In the hydrated complex salt, [Ni(C9H14N2)2(H2O)2]Cl2 · 2H2O, the asymmetric unit comprises of half of the complex cation along with one chloride anion and one non-coordinating water molecule. The central nickel(II) atom is located on an inversion center and is coordinated in a trans octahedral fashion by four N atoms from two bidentate 1,2-diamino-1-phenylpropane ligands in the equatorial plane, and by two oxygen atoms from two water molecules occupying the axial sites. The five-membered chelate ring is in a slightly twisted envelope conformation. The crystal packing features O — H...Cl, N — H...O and N — H...Cl hy...
Source: Acta Crystallographica Section E - September 29, 2023 Category: Chemistry Authors: Akila, S. Vidhyasagar, T. Thiruvalluvar, A.A. Rajeswari, K. Tags: synthesis X-ray crystal structure NiII complex ethylenediamine metal complex vicinal diamine derivative DFT Hirshfeld surface analysis distorted octahedral complex trans-Ni complex. research communications Source Type: research
Crystal structure of bis{3-(3,4-dimethoxyphenyl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II) – methanol – chloroform (1/2/2)
The unit cell of the title compound, [Fe(C18H15N6O2)2] · 2CH3OH · 2CHCl3, consists of a charge-neutral complex molecule, two methanol and two chloroform molecules. In the complex, the two tridentate 2-(5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl)-6-(pyrazol-1-yl)pyridine ligands coordinate to the central FeII ion through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octahedral coordination sphere. Neighbouring tapered molecules are linked through weak C — H(pz)... π (ph) interactions into one-dimensional chains, which are joined into two-dimensional layers through weak C — H...N/C/O inte...
Source: Acta Crystallographica Section E - September 29, 2023 Category: Chemistry Authors: Znovjyak, K. Fritsky, I.O. Sliva, T.Y. Amirkhanov, V.M. Malinkin, S.O. Shova, S. Seredyuk, M. Tags: crystal structure iron(II) complexes neutral complexes research communications Source Type: research
