Results 21 to 30 of about 9,534 (222)

Synthesis, crystal structure and Hirshfeld surface analysis of N-(4-methoxyphenyl)picolinamide

Acta Crystallographica Section E: Crystallographic Communications
The synthesis, crystal structure, and Hirshfeld surface analysis of N-(4-methoxyphenyl)picolinamide (MPPA), C13H12N2O2, are presented. MPPA crystallizes in the monoclinic space group P21/n, with a single molecule in the asymmetric unit.
Dilnoza Burieva, Batirbay Torambetov, Sarvinoz Bobonazarova, Anvar Abdushukurov, Tursinali Kholikov, Akram A Khan, Jamshid Ashurov, Mukhriddin Yusufov   +7 more
doaj   +2 more sources

m-Xylylenediaminium sulfate: crystal structure and Hirshfeld surface analysis [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2016
The crystal structure of the title salt {systematic name: [1,3-phenylenebis(methylene)]bis(azanium) sulfate}, C8H14N22+·SO42−, consists of infinite (100) sheets of alternating organic and inorganic entities The m-xylylenediaminium cations are linked to ...
Sofian Gatfaoui, Marouani, Houda, Guesmi, Afef, Houda Marouani, Roisnel, Thierry, Thierry Roisnel, Afef Guesmi, Gatfaoui, Sofian   +7 more
core   +4 more sources

Crystal structure and Hirshfeld surface analysis of 2-picolyllithium·3thf

Acta Crystallographica Section E Crystallographic Communications
In the title compound, (2-methylidene-1,2-dihydropyridinium-κN)tris(tetrahydrofuran-κO)lithium, [Li(C6H6N)(C4H8O)3], the lithium ion adopts a distorted LiNO3 tetrahedral coordination geometry and the 2-picolyl anion adopts its enamido form with the ...
Carsten Strohmann, Tristan Mairath, Annika Schmidt   +2 more
core   +4 more sources

Crystal structure and Hirshfeld surface analysis of a pyrrolo-thiazine complex [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2021
In the title compound, diethyl 2,2-dioxo-4-(thiophen-2-yl)-1-[(thiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine-1,3-dicarboxylate, C22H28NO6S3, the pyrrolo ring is in an envelope conformation while the thiazine ring adopts a near chair conformation.
R. Sribala, N. Srinivasan, P. Rajalaksmi, S. Indumathi, R.V. Krishnakumar   +4 more
openaire   +3 more sources

Crystal structure and Hirshfeld surface analysis of 1,3-diethynyladamantane [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2020
The title compound, C14H16, exhibits exceptionally weak intermolecular C—H...π hydrogen bonding of the ethynyl groups, with the corresponding H...π separations [2.91 (2) and 3.12 (2) Å] exceeding normal vdW distances. This bonding complements distal contacts of the CH (aliphatic)...π type [H...π = 3.12 (2)–3.14 (2) Å] to sustain supramolecular layers ...
Kostiantyn V. Domasevitch, Anna S. Degtyarenko   +1 more
openaire   +3 more sources

Synthesis, Crystal Structure, Hirshfeld Surface, RDG, ELF, LOL, DFT, and Molecular Docking Studies of a Binuclear Copper(II) Carboxylate Complex. [PDF]

ChemistryOpen
A binuclear copper(II) phenylacetate–metronidazole complex was successfully synthesized and structurally characterized. Hirshfeld surface analysis confirmed dominant H···H interactions governing crystal packing stability. DFT calculations demonstrated strong agreement with experimental geometry.
Ajibola AA, Feizi-Dehnayebi M, Akkoc S, Sieroń L, Maniukiewicz W.   +4 more
europepmc   +2 more sources

Crystal structure and Hirshfeld surface analysis of 4-bromoanilinium nitrate [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2020
The title compound C4H7BrN+·NO3 − crystallizes in the monoclinic crystal system with space group P21/c. In the crystal, π-π stacking interactions and strong N—H...O and C—H...O hydrogen bonds link the cations and anions into layers parallel to the bc plane. The O...H/H...O interactions between the cation and anion are the major factor
Radhakrishnan Anbarasan, Palaniyasan Eniya, Jeyaperumal Kalyana Sundar, Menberu Mengesha Woldemariam   +3 more
openaire   +3 more sources

Crystal structure and Hirshfeld surface analysis of ketorolac tromethamine. [PDF]

Acta Crystallogr E Crystallogr Commun
Ketorolac tromethamine or 1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate, C15H12NO3 +·C4H12NO3 −, was studied by single-crystal and powder X-ray diffraction methods. One cation and one anion are present in the asymmetric unit.
Shaposhnyk AM, Rudiuk VV, Baumer VN.
europepmc   +4 more sources

Crystal structure and Hirshfeld surface analysis of the fungicide metconazole. [PDF]

Acta Crystallogr E Crystallogr Commun
Metconazole is a systemic triazole fungicide that inhibits the ergosterol biosynthesis pathway. It is widely used in agriculture to control fungal infections, including rusts, fusarium and septoria diseases. The molecular structure is a three-ring system, namely, 5-(4-chlorobenzyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol ...
Mohan Kumar TM, Sowbhagya C, Yathirajan HS, Parkin S.   +3 more
europepmc   +4 more sources

Hirshfeld Surface Analysis and Density Functional Theory Calculations of 2-Benzyloxy-1,2,4-triazolo[1,5-a] quinazolin-5(4H)-one: A Comprehensive Study on Crystal Structure, Intermolecular Interactions, and Electronic Properties

Crystals, 2023
This study employs a comprehensive computational analysis of the 2-benzyloxy-1,2,4-triazolo[1,5-a] quinazolin-5(4H)-one (ID code: CCDC 834498) to explore its intermolecular interactions, surface characteristics, and crystal structure.
Ahmed H. Bakheit, Hatem A. Abuelizz, Rashad Al-Salahi   +2 more
doaj   +1 more source