Results 11 to 20 of about 1,206,495 (293)

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

Crystal structure and Hirshfeld-surface analysis of the pesticide etoxazole. [PDF]

Acta Crystallogr E Crystallogr Commun
Etoxazole (C21H23F2NO2), systematic name 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole, is a fluorinated insecticide and acaricide that inhibits chitin biosynthesis, disrupting insect development by preventing proper exoskeleton formation.
Sowbhagya C, Mohan Kumar TM, Yathirajan HS, Parkin S.   +3 more
europepmc   +4 more sources

Synthesis, crystal structure and Hirshfeld surface analysis of 2-(perfluorophenyl)acetamide in comparison with some related compounds

Acta Crystallographica Section E: Crystallographic Communications, 2022
The molecular and crystal structures of the title compound, C8H4F5NO, were examined by single-crystal X-ray diffraction and Hirshfeld surface analysis. The title compound was synthesized by a new method at the interface of aqueous solutions of LiOH and ...
Anton P. Novikov, Alexey A. Bezdomnikov, Mikhail S. Grigoriev, Konstantin E. German   +3 more
doaj   +1 more source

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

(3aS,4R,5R,6S,7aR)-4,5-Dibromo-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2021
The asymmetric unit of the title compound, C15H12Br2F3NO2, consists of two crystallographically independent molecules. In both molecules, the pyrrolidine and tetrahydrofuran rings adopt an envelope conformation.
Dmitriy F. Mertsalov, Kseniia A. Alekseeva, Magrycheva S. Daria, Maxim E. Cheshigin, Sevim Türktekin Çelikesir, Mehmet Akkurt, Mikhail S. Grigoriev, Sixberth Mlowe   +7 more
doaj   +1 more source

(E)-5-(4-Chlorobenzylidene)-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-one: crystal structure and Hirshfeld surface analysis

IUCrData, 2021
In the title compound, C20H15ClN2O, the non-aromatic six-membered ring adopts a distorted envelope conformation with methylene-C atom nearest to the five-membered ring being the flap atom.
C. Selva Meenatchi, S. Athimoolam, J. Suresh, S. Raja Rubina, R. Ranjith Kumar, S. R. Bhandari   +5 more
doaj   +1 more source

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
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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
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Ab initio data-analytics study of carbon-dioxide activation on semiconductor oxide surfaces [PDF]

, 2020
The excessive emissions of carbon dioxide (CO$_2$) into the atmosphere threaten to shift the CO$_2$ cycle planet-wide and induce unpredictable climate changes.
Ghiringhelli, Luca M., Illas, Francesc, Levchenko, Sergey V., Mazheika, Aliaksei, Scheffler, Matthias, Valero, Rosendo, Vines, Francesc, Wang, Yanggang   +7 more
core   +3 more sources