10 research outputs found
2-[(2,4,6-Trimethylbenzene)sulfonyl]phthalazin-1(2H)-one: crystal structure, Hirshfeld surface analysis and computational study
The X-ray crystal structure of the title phthalazin-1-one derivative, C17H16N2O3S {systematic name: 2-[(2,4,6-triÂmethylÂbenzene)ÂsulfonÂyl]-1,2-diÂhydroÂphthalazin-1-one}, features a tetraÂhedral sulfoxide-S atom, connected to phthalazin-1-one and mesityl residues. The dihedral angle [83.26â
(4)°] between the organic substituents is consistent with the molÂecule having the shape of the letter V. In the crystal, phthalazinone-C6-CâH...O(sulfoxide) and Ï(phthalazinone-N2C4)âÏ(phthalazinone-C6) stacking [inter-centroid distance = 3.5474â
(9)â
Ă
] contacts lead to a linear supraÂmolecular tape along the a-axis direction; tapes assemble without directional interÂactions between them. The analysis of the calculated Hirshfeld surfaces confirm the importance of the CâH...O and Ï-stacking interÂactions but, also H...H and CâH...C contacts. The calculation of the interÂaction energies indicate the importance of dispersion terms with the greatest energies calculated for the CâH...O and Ï-stacking interÂactions
CCDC 2009344: Experimental Crystal Structure Determination
Related Article: Ebube E. Oyeka, Ilknur Babahan, Bernard Eboma, Kenechukwu J. Ifeanyieze, Obinna C. Okpareke, Esin P. Coban, Ali Ăzmen, Burak Coban, Mehran Aksel, Namık Ăzdemir, Tatiana.V. Groutso, Jude I. Ayogu, Ufuk Yildiz, Mehmet Dinçer Bilgin, H. Halil Biyik, Briana R. Schrage, Christopher J. Ziegler, Jonnie N. Asegbeloyin|2021|Inorg.Chim.Acta|528|120590|doi:10.1016/j.ica.2021.12059
CCDC 2012503: Experimental Crystal Structure Determination
Related Article: Ebube E. Oyeka, Ilknur Babahan, Bernard Eboma, Kenechukwu J. Ifeanyieze, Obinna C. Okpareke, Esin P. Coban, Ali Ăzmen, Burak Coban, Mehran Aksel, Namık Ăzdemir, Tatiana.V. Groutso, Jude I. Ayogu, Ufuk Yildiz, Mehmet Dinçer Bilgin, H. Halil Biyik, Briana R. Schrage, Christopher J. Ziegler, Jonnie N. Asegbeloyin|2021|Inorg.Chim.Acta|528|120590|doi:10.1016/j.ica.2021.12059
CCDC 2009343: Experimental Crystal Structure Determination
Related Article: Ebube E. Oyeka, Ilknur Babahan, Bernard Eboma, Kenechukwu J. Ifeanyieze, Obinna C. Okpareke, Esin P. Coban, Ali Ăzmen, Burak Coban, Mehran Aksel, Namık Ăzdemir, Tatiana.V. Groutso, Jude I. Ayogu, Ufuk Yildiz, Mehmet Dinçer Bilgin, H. Halil Biyik, Briana R. Schrage, Christopher J. Ziegler, Jonnie N. Asegbeloyin|2021|Inorg.Chim.Acta|528|120590|doi:10.1016/j.ica.2021.12059
CCDC 2012502: Experimental Crystal Structure Determination
Related Article: Ebube E. Oyeka, Ilknur Babahan, Bernard Eboma, Kenechukwu J. Ifeanyieze, Obinna C. Okpareke, Esin P. Coban, Ali Ăzmen, Burak Coban, Mehran Aksel, Namık Ăzdemir, Tatiana.V. Groutso, Jude I. Ayogu, Ufuk Yildiz, Mehmet Dinçer Bilgin, H. Halil Biyik, Briana R. Schrage, Christopher J. Ziegler, Jonnie N. Asegbeloyin|2021|Inorg.Chim.Acta|528|120590|doi:10.1016/j.ica.2021.12059
CCDC 2065533: Experimental Crystal Structure Determination
Related Article: Ebube E. Oyeka, Ilknur Babahan, Bernard Eboma, Kenechukwu J. Ifeanyieze, Obinna C. Okpareke, Esin P. Coban, Ali Ăzmen, Burak Coban, Mehran Aksel, Namık Ăzdemir, Tatiana.V. Groutso, Jude I. Ayogu, Ufuk Yildiz, Mehmet Dinçer Bilgin, H. Halil Biyik, Briana R. Schrage, Christopher J. Ziegler, Jonnie N. Asegbeloyin|2021|Inorg.Chim.Acta|528|120590|doi:10.1016/j.ica.2021.12059