Crystal structure and Hirshfeld surface analysis of (2Z)-3-oxo-N-phenyl-2-[(1H-pyrrol-2-yl)methylidene]butanamide monohydrate
In the title compound, C15H14N2O2 · H2O, the 1H-pyrrole ring makes a dihedral angle of 59.95 (13) ° with the phenyl ring. In the crystal, the molecules are connected by C — H...O hydrogen bonds into layers parallel to the (020) plane, while two molecules are connected to the water molecule by two N — H...O hydrogen bonds and one molecule by an O — H...O hydrogen bond. C — H... π and π – π interactions further link the molecules into chains extending in the [\overline{1}01] direction and stabilize the molecular packing. According to a Hirshfeld surface study, H...H (49.4%), C...H/H...C (23.2%) and O...H/H...
Source: Acta Crystallographica Section E - November 14, 2023 Category: Chemistry Authors: Safarova, A.S. Khalilov, A.N. Akkurt, M. Brito, I. Bhattarai, A. Naghiyev, F.N. Mamedov, I.G. Tags: crystal structure 1H-pyrrole ring hydrogen bonds Hirshfeld surface analysis research communications Source Type: research
Crystal structure of S-n-octyl 3-(1-phenylethylidene)dithiocarbazate and of its bis-chelated nickel(II) complex
The nitrogen – sulfur Schiff base proligand S-n-octyl 3-(1-phenylethylidene)dithiocarbazate, C17H26N2S2 (HL), was prepared by reaction of S-octyl dithiocarbamate with acetophenone. Treatment of HL with nickel acetate yielded the complex bis[S-n-octyl 3-(1-phenylethylidene)dithiocarbazato]nickel(II), [Ni(C17H25N2S2)2] (NiL2), which was shown to adopt a tetrahedrally distorted cis-square-planar coordination geometry, with the NiSN planes of the two ligands forming a dihedral angle of 21.66 (6) ° . Changes in the geometry of the L ligand upon chelation of Ni2+ are described, involving a ca 180 ° rotation around the N(...
Source: Acta Crystallographica Section E - November 14, 2023 Category: Chemistry Authors: Khan, S.S. Howlader, M.B.H. Sheikh, M.C. Miyatake, R. Zangrando, E. Ansary, M.R.H. Tags: crystal structure dithiocarbazate ligand NiII complex cis configuration complex octyl alkyl chain research communications Source Type: research
Synthesis, characterization, crystal structure and Hirshfeld surface analysis of isobutyl 4-[4-(difluoromethoxy)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
In the title compound, C24H29F2NO4, which crystallizes in the orthorhombic Pca21 space group with Z = 4, the 1,4-dihydropyridine ring adopts a distorted boat conformation, while the cyclohexene ring is in a distorted half-chair conformation. In the crystal, the molecules are linked by N — H...O and C — H...O interactions, forming supramolecular chains parallel to the a axis. These chains pack with C — H... π interactions between them, forming layers parallel to the (010) plane. The cohesion of the crystal structure is ensured by van der Waals interactions between these layers. Hirshfeld surface analysis shows the ma...
Source: Acta Crystallographica Section E - November 10, 2023 Category: Chemistry Authors: Y ı ld ı r ı m, S. Ö . Akkurt, M. Ç etin, G. Ş im ş ek, R. Butcher, R.J. Bhattarai, A. Tags: crystal structure 1,4-dihydropyridine ring cyclohexene ring quinoline ring system van der Waals interactions Hirshfeld surface analysis research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of 10-hydroxy-2-(4-methoxyphenyl)-3-oxo-2,3,3a,4,10,10a-hexahydro-1H-9-thia-2-azacyclopenta[b]fluorene-4-carboxylic acid dimethyl sulfoxide-d6 monosolvate
In the title compound, C22H19NO5S · C2D6OS, the central six-membered ring has a slightly distorted boat conformation, while the fused pyrrolidine ring adopts an envelope conformation. These conformations are stabilized by O — H...O hydrogen bonds between the main compound and solvent molecules. In addition, intramolecular C — H...O hydrogen bonds in the main molecule form two S(6) rings. Molecules are connected by pairs of intermolecular C — H...O hydrogen bonds, forming dimers with a R22(8) motif. These dimers form a three-dimensional network through O — H...O, O — H...S and C — H...O hydrogen bonds with each...
Source: Acta Crystallographica Section E - November 10, 2023 Category: Chemistry Authors: Mammadova, G.Z. Yakovleva, E.D. Erokhin, P.P. Grigoriev, M.S. Atio ğ lu, Z. Azizova, A.N. Akkurt, M. Bhattarai, A. Tags: crystal structure disorder dimer hydrogen bonds Hirshfeld surface analysis research communications Source Type: research
Crystal structure of CaSiF6 · 2H2O(mP2) and reevaluation of the SiIV – F bond-valence parameter R0
The structure of a second polymorph of CaSiF6 · 2H2O [calcium hexafluoridosilicate dihydrate; space group P2/c (No. 13), Pearson symbol mP2] was elucidated by single-crystal X-ray diffraction. It arose as an unexpected product when soda-lime glass was attacked by HF. Its crystal structure consists of infinite ∞ 2[Ca(H2O)2/1(SiF6)4/4] layers oriented parallel to the bc-crystallographic plane, a unique motif among structurally characterized hydrated hexafluoridosilicates. The crystal structure also exhibits inter- and intralayer hydrogen bonds, with the interlayer O — H...O hydrogen bonds involving a disordered hydrogen...
Source: Acta Crystallographica Section E - November 2, 2023 Category: Chemistry Authors: Motaln, K. Lozin š ek, M. Tags: calcium hexafluoridosilicate bond-valence parameter crystal structure disorder hydrogen bonding research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of a new mononuclear copper(II) complex: [bis(pyridin-2-yl- κ N)amine](formato- κ O)(m-hydroxybenzoato- κ 2O,O ′ )copper(II)
A new mononuclear copper(II) complex, [Cu(C7H5O3)(HCO2)(C10H9N3)], containing mixed N- and O-donor ligands, 2,2 ′ -dipyridylamine (dpyam) and m-hydroxybenzoate (m-OHbenz), has been obtained from a solvent mixture. The coordination environment of the CuII ion is distorted square-pyramidal with a [N2O3] coordination set originating from the chelating dpyam and m-OHbenz ligands in the basal plane and the O atom of a formato ligand at the apical position. The crystal structure of the title complex is stabilized by N — H...O, O — H...O, C — H...O hydrogen-bonding, π – π and C — H... π intermolecular interactions,...
Source: Acta Crystallographica Section E - November 2, 2023 Category: Chemistry Authors: Chaisuriya, W. Chainok, K. Wannarit, N. Tags: copper(II) ternary complex m-hydroxybenzoate 2,2 ′ -dipyridylamine crystal structure Hirshfeld surface analysis research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of triazatriborinotris[1,3,2]benzodiazaborole acetone disolvate
The title compound, alternatively known as benzodiazaborole trimer, C18H15B3N6 · 2C3H6O, at 100 K crystallizes in the triclinic system, space group P\overline{1}. The structure displays N — H...O hydrogen bonding connecting the main molecule with the crystallization solvent. Disorder of the main molecule is observed with occupancy factors refined to 0.8922 (14):0.1078 (14). The packing of the crystal shows a parallel-displaced atom-centered orientation with 3.30 (2) Å between the planes of the rings. In the solid state, the title compound is linked with weak C — H... π interactions, which is supp...
Source: Acta Crystallographica Section E - October 31, 2023 Category: Chemistry Authors: Streeter, C. Wheeler, K.A. Lamm, A.N. Tags: crystal structure Hirshfeld surface analysis borazine benzodiazaborole research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of bis(3-aminopyrazole- κ N1)bis(3-aminopyrazole- κ N2)bis(nitrato- κ O)copper(II)
In the crystal structure of the title compound, [Cu(NO3)2(C3H5N3)4], the CuII atom is situated on an inversion center (Wyckoff position 2c of space group P21/n) and shows an octahedral [N4O2] coordination environment. The axial positions are occupied by O atoms of nitrate anions, while the equatorial positions are taken up by the N atoms of four 3-aminopyrazole ligands. As a result of the tautomerism of the latter, two coordinate with the N1-atom of 3-aminopyrazole while the other two with the N2-atom. The presence of pyrrole-like N — H groups and amine substituents as donor groups leads to numerous intra- and intermolec...
Source: Acta Crystallographica Section E - October 31, 2023 Category: Chemistry Authors: Kucheriv, O.I. Golenya, I.A. Prysiazhna, O. Partsevska, S.V. Gural'skiy, I.A. Tags: crystal structure pyrazole complex copper(II) Jahn – Teller distortion research communications Source Type: research
Synthesis, crystal structure and properties of tetrakis(pyridine-3-carbonitrile)dithiocyanatoiron(II) and of diaquabis(pyridine-3-carbonitrile)dithiocyanatoiron(II) pyridine-3-carbonitrile monosolvate
The reaction of iron thiocyanate with 3-cyanopyridine (C6H4N2) leads to the formation of two compounds with the composition [Fe(NCS)2(C6H4N2)4] (1) and [Fe(NCS)2(C6H4N2)2(H2O)2] · 2C6H4N2 (2). The asymmetric unit of 1 consists of one iron cation, two thiocyanate anions and four 3-cyanopyridine ligands in general positions. The iron cation is octahedrally coordinated by two N-bonded thiocyanate anions and four 3-cyanopyridine ligands. The complexes are arranged in columns along the crystallographic c-axis direction and are linked by weak C — H...N interactions. In 2, the asymmetric unit consists of one iron cation on a c...
Source: Acta Crystallographica Section E - October 31, 2023 Category: Chemistry Authors: N ä ther, C. M ü ller-Meinhard, A. Jess, I. Tags: crystal structure iron thiocyanate 3-cyanopyridine thermal properties IR spectrum research communications Source Type: research
Crystal structure of 2-methyl-1H-imidazol-3-ium 3,5-dicarboxybenzoate
The structure of the title salt, C4H7N2+ · C9H5O6 − (1), is reported. The compound is built from a protonated 2-methylimidazole and a singly deprotonated trimesic acid. Detailed analysis of bond distances and angles for both ions reveals subtle differences compared with their neutral molecule counterpart. Analysis of the crystal packing in compound 1 reveals the formation of undulating chains by the ions through hydrogen bonding. The chains stack along the b axis through π – π interactions and interconnect with other chains in an out-of-phase arrangement along the ac plane through further hydrogen-bonding interactio...
Source: Acta Crystallographica Section E - October 31, 2023 Category: Chemistry Authors: Baletska, S. Techert, S. Velazquez-Garcia, J. de J. Tags: crystal structure 2-methylimidazole trimesic acid research communications Source Type: research
Synthesis, crystal structure and Hirshfeld surface analysis of diaquabis(o-phenylenediamine- κ 2N,N ′ )nickel(II) naphthalene-1,5-disulfonate
The reaction of o-phenylenediamine (OPD), sodium naphthalene1,5-disulfonate (Na2NDS) and nickel sulfate in an ethanol – water mixture yielded the title compound, [Ni(OPD)2(H2O)2] · NDS or [Ni(C6H8N2)2(H2O)2](C10H6O6S2). This salt consists of a complex [Ni(OPD)2(H2O)2]2+ cation with two bidentate OPD ligands and trans aqua ligands, and a non-coordinating NDS2 – anion, which is the double-deprotonated form of H2NDS. The NiII atom is situated at a center of inversion and exhibits a slightly tetragonally distorted {O2N4} octahedral coordination environment, with four shorter equatorial Ni — N bonds [2.0775 (17) and ...
Source: Acta Crystallographica Section E - October 26, 2023 Category: Chemistry Authors: Suyunov, J.R. Turaev, K.K. Alimnazarov, B.K. Nazarov, Y.E. Mengnorov, I.J. Ibragimov, B.T. Ashurov, J.M. Tags: o-Phenylenediamine 1,5-naphthalenedisulfonic acid crystal structure intermolecular interactions hydrogen bonding Hirshfeld surface research communications Source Type: research
Crystal structure of 1-(2,6-diisopropylphenyl)-1H-imidazole
The crystal structure of the title compound, C15H20N2 or DippIm, is reported. At 106 (2) K, the molecule has monoclinic P21/c symmetry with four molecules in the unit cell. The imidazole ring is rotated 80.7 (1) ° relative to the phenyl ring. Intermolecular stabilization primarily results from close contacts between the N atom at the 3-position on the imidazole ring and the C — H bond at the 4-position on the neighboring DippIm, with aryl – aryl distances outside of the accepted distance of 5 Å for π -stacking. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - October 26, 2023 Category: Chemistry Authors: Dudeja, N. Arreaga, B.C. Brannon, J.P. Stieber, S.C.E. Tags: crystal structure DippIm imidazole aryl imidazole research communications Source Type: research
Crystal structure of 4-(naphthalen-2-yl)-2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonitrile
The synthesis and crystal structure of the title compound, C22H14N2O, are described. The title compound was synthesized by a three-component one-pot reaction in DMSO involving chalcone, cyanoacetamide and elemental sulfur as catalyst. The compound was characterized by spectroscopic methods and single-crystal X-ray diffraction. The structure consists of inversion-related dimers produced by N — H...O hydrogen bonding, which further interact through π – π contacts. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - October 26, 2023 Category: Chemistry Authors: Bui, T.T.T. Mac, D.H. Quang Trung, P. Pham, C.T. Tags: pyridone elemental sulfur three-component one-pot reaction crystal structure research communications Source Type: research
Redetermination of the crystal structure of yttrium chromium tetraboride, YCrB4, from single-crystal X-ray diffraction data
The structural parameters of yttrium chromium tetraboride YCrB4 were refined based on single-crystal X-ray diffraction data. YCrB4 is orthorhombic, having a space group of type Pbam (No. 55) and with lattice parameters of a = 5.9425 (2), b = 11.4831 (4), c = 3.4643 (1) Å . The Y and Cr atoms are located at Wyckoff 4h sites (x, y, 0) and B atoms at the Wyckoff 4g sites (x, y, 1/2). The first structural investigation of YCrB4 was performed using a single crystalline sample [Kuz'ma, (1970). Kristallografiya. 15, 372 – 374]. The present study successfully refined all the positional and atomic displacement pa...
Source: Acta Crystallographica Section E - October 26, 2023 Category: Chemistry Authors: Tokuda, M. Yubuta, K. Shishido, T. Sugiyama, K. Tags: single-crystal diffraction crystal structure boride research communications Source Type: research
Synthesis and crystal structures of two solvates of 1-{[2,6-bis(hydroxymethyl)-4-methylphenoxy]methyl}-3,5-bis{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzene
In the crystal structures of the formamide monosolvate (1a) and the n-propanol/H2O solvate/hydrate (1b) of the title compound, C38H50N4O3 (1), the tripodal host molecule adopts a conformation in which the substituents attached to the central benzene ring are arranged in an alternating order above and below the ring plane. As a result of the different nature of the involved guest species, the crystal components in 1a create a three-dimensional supramolecular architecture, while the crystal structure of 1b consists of two-dimensional supramolecular aggregates extending parallel to the crystallographic ab plane. (Source: Acta...
Source: Acta Crystallographica Section E - October 24, 2023 Category: Chemistry Authors: Stapf, M. Schmidt, U. Seichter, W. Mazik, M. Tags: crystal structures tripodal molecule hydrogen bonding — H... π and – interactions research communications Source Type: research
