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Akademický článek

Crystal structure determination, Hirshfeld surface, crystal void, intermolecular interaction energy analyses, as well as DFT and energy framework calculations of 2-(4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)acetic acid

Autor: Ezaddine Irrou, Younesse Ait Elmachkouri, Ali Oubella, Hassan Ouchtak, Samira Dalbouha, Joel T. Mague, Tuncer Hökelek, Lhoussaine El Ghayati, Nada Kheira Sebbar, Mohamed Labd Taha

Publikováno v: Acta Crystallographica Section E: Crystallographic Communications, Vol 78, Iss 9, Pp 953-960 (2022)

In the title molecule, C7H6N4O3, the bicyclic ring system is planar with the carboxymethyl group inclined by 81.05 (5)° to this plane. In the crystal, corrugated layers parallel to (010) are generated by N—H...O, O—H...N and C—H...O hydrogen-b

Externí odkaz: https://doaj.org/article/3b65b1c30e0b489b9f4b7fbac1f376b6

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Akademický článek

Crystal structure, Hirshfeld surface analysis and DFT calculations of (E)-3-[1-(2-hydroxyphenylanilino)ethylidene]-6-methylpyran-2,4-dione

Autor: Imane Faraj, Ali Oubella, Karim Chkirate, Khalil Al Mamari, Tuncer Hökelek, Joel T. Mague, Lhoussaine El Ghayati, Nada Kheira Sebbar, El Mokhtar Essassi

Publikováno v: Acta Crystallographica Section E: Crystallographic Communications, Vol 78, Iss 8, Pp 864-870 (2022)

The asymmetric unit of the title compound, C14H13NO4, contains three independent molecules, which differ slightly in conformation. Each contains an intramolecular N—H...O hydrogen bond. In the crystal, O—H...O hydrogen bonds form chains of molecu

Externí odkaz: https://doaj.org/article/0507340346704976951df39e60605c79

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Akademický článek

Crystal structure of (R)-5-[(R)-3-(4-chlorophenyl)-5-methyl-4,5-dihydroisoxazol-5-yl]-2-methylcyclohex-2-enone

Autor: Ali Oubella, My Youssef Ait Itto, Aziz Auhmani, Abdelkhalek Riahi, Jean-Claude Daran, Abdelwahed Auhmani

Publikováno v: Acta Crystallographica Section E: Crystallographic Communications, Vol 76, Iss 3, Pp 400-403 (2020)

The title compound, C17H18ClNO2, was prepared and isolated as a pure diastereoisomer, using column chromatography followed by a succession of fractional crystallizations. Its exact structure was fully identified via 1H NMR and confirmed by X-ray diff

Externí odkaz: https://doaj.org/article/1e594df9209c43eaa391da6febbeb45a

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Akademický článek

New 1,2,3-Triazoles from (R)-Carvone: Synthesis, DFT Mechanistic Study and In Vitro Cytotoxic Evaluation

Autor: Ali Oubella, Abdoullah Bimoussa, Abdellah N’ait Oussidi, Mourad Fawzi, Aziz Auhmani, Hamid Morjani, Abdelkhalek Riahi, M’hamed Esseffar, Carol Parish, Moulay Youssef Ait Itto

Publikováno v: Molecules, Vol 27, Iss 3, p 769 (2022)

Aseries of novel 1,4-disubstituted 1,2,3-triazoles were synthesized from an (R)-carvone terminal alkyne derivative via a Cu (I)-catalyzed azide–alkyne cycloaddition reaction using CuSO4,5H2O as the copper (II) source and sodium ascorbate as a reduc

Externí odkaz: https://doaj.org/article/e2ac6e8fcdb44ef7aa8a45eb2c7b2164

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Akademický článek

Unveiling the Different Chemical Reactivity of Diphenyl Nitrilimine and Phenyl Nitrile Oxide in [3+2] Cycloaddition Reactions with (R)-Carvone through the Molecular Electron Density Theory

Autor: Mar Ríos-Gutiérrez, Luis R. Domingo, M’hamed Esseffar, Ali Oubella, My Youssef Ait Itto

Publikováno v: Molecules, Vol 25, Iss 5, p 1085 (2020)

The [3+2] cycloaddition (32CA) reactions of diphenyl nitrilimine and phenyl nitrile oxide with (R)-carvone have been studied within the Molecular Electron Density Theory (MEDT). Electron localisation function (ELF) analysis of these three-atom-compon

Externí odkaz: https://doaj.org/article/78507bbdfa1b48c882e9081c28bc6e93

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