Results 11 to 20 of about 19,276 (249)

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 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
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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

Crystal structure and Hirshfeld surface analysis of 4-(3-methoxyphenyl)-2,6-diphenylpyridine

Acta Crystallographica Section E: Crystallographic Communications, 2022
The title compound, C24H19NO, was obtained via the reaction of (1E,2E)-3-(3-methoxyphenyl)-1-phenylprop-2-en-1-one with ethyl 2-oxopropanoate, using NH4I as a catalyst. The compound crystallizes in the monoclinic space group I2/a.
Dong Cheng, Xiang-Zhen Meng, Fuyu Tian, Dong Yan, Xiaofei Wang, Xueli Qian, Junnan Wang   +6 more
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Crystal structure and Hirshfeld surfaces analysis of Heterocyclic-and circulenes [PDF]

MATEC Web of Conferences, 2022
The crystal structure of the new diazatrioxa[9]circulene and tetrahydro-diazatetraoxa[10]circulene which represent the first synthesized representatives of “higher” hetero[n]circulenes with n>8, was analyzed in details.
Karaush-Karmazin Nataliya, Baryshnikov Glib, Minaev Boris   +2 more
doaj   +1 more source

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

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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Synthesis and Characterization of a Dysprosium(III)–Iron(III) Heterodinuclear Complex: Crystallographic, Hirshfeld Surface, Density-Functional Theory, and Luminescence Analyses

Crystals, 2022
Here, a new cyano-bridged 3d–4f compound, a Dy(III)–Fe(III) molecular assembly ([Dy(DMF)4(H2O)3(μ-CN)Fe(CN)5.H2O] (1)), having a structure consisting of neutral one-dimensional (1D) chains, as well as an unbound aqua molecule, was synthesized and ...
Mohd. Muddassir, Abdullah Alarifi, Naaser A. Y. Abduh, Waseem Sharaf Saeed, Abdulnasser Mahmoud Karami, Mohd Afzal   +5 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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