Synthesis, crystal structure at 219 K and Hirshfeld surface analyses of 1,4,6-trimethylquinoxaline-2,3(1H,4H)-dione monohydrate
The asymmetric unit of the title compound, C11H12N2O2·H2O, contains a molecule of 1,4,6-trimethyl-1,4-dihydroquinoxaline-2,3-dione and a solvent water molecule. Four atoms of the benzene ring are disordered over two sets of sites in a 0.706 (7):0.294 (7) ratio while the N-bound methyl groups are rot...
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International Union of Crystallography
2020-08-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
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| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989020009573 |
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doaj-6097f408dfb84a7285d189c3f72ab0aa2020-11-25T03:07:34ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902020-08-017681296130110.1107/S2056989020009573yk2133Synthesis, crystal structure at 219 K and Hirshfeld surface analyses of 1,4,6-trimethylquinoxaline-2,3(1H,4H)-dione monohydrateAyman Zouitini0Md. Serajul Haque Faizi1Younes Ouzidan2Fouad Ouazzani Chahdi3Jérôme Marrot4Damien Prim5Necmi Dege6Ashraf Mashrai7Laboratoire de Chimie Organique Appliquée, Université Sidi Mohamed Ben Abdallah, Faculté des Sciences et Techniques, BP 2202, Fez, MoroccoDepartment of Chemistry, Langat Singh College, B.R.A. Bihar University, Muzaffarpur, Bihar-842001, IndiaLaboratoire de Chimie Physique et Chimie Bio-organique, Faculté des Sciences et Techniques Mohammedia, Université Hassan II, Casablanca, BP 146, 28800, Mohammedia, MoroccoLaboratoire de Chimie Organique Appliquée, Université Sidi Mohamed Ben Abdallah, Faculté des Sciences et Techniques, BP 2202, Fez, MoroccoInstitut Lavoisier de Versailles, UVSQ, CNRS, Université Paris-Saclay, 78035 Versailles, FranceInstitut Lavoisier de Versailles, UVSQ, CNRS, Université Paris-Saclay, 78035 Versailles, FranceDepartment of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, Samsun, 55200, TurkeyDepartment of Pharmacy, University of Science and Technology, Ibb Branch, Ibb, YemenThe asymmetric unit of the title compound, C11H12N2O2·H2O, contains a molecule of 1,4,6-trimethyl-1,4-dihydroquinoxaline-2,3-dione and a solvent water molecule. Four atoms of the benzene ring are disordered over two sets of sites in a 0.706 (7):0.294 (7) ratio while the N-bound methyl groups are rotationally disordered with occupancy ratios of 0.78 (4):0.22 (4) and 0.76 (5):0.24 (5). In the crystal, molecules are linked by O—H...O and C—H...O hydrogen bonds into layers lying parallel to (10\overline{1}). The Hirshfeld surface analysis indicates that the most important contributions to the packing arrangement are due to H...H (51.3%) and O...H/H...O (28.6%) interactions. The molecular structure calculated by density functional theory is compared with the experimentally determined molecular structure, and the HOMO–LUMO energy gap has been calculated.http://scripts.iucr.org/cgi-bin/paper?S2056989020009573crystal structurequinoxaline-2,3-dionehirshfeld surface analysisdisorderhydrogen bonding |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| author |
Ayman Zouitini Md. Serajul Haque Faizi Younes Ouzidan Fouad Ouazzani Chahdi Jérôme Marrot Damien Prim Necmi Dege Ashraf Mashrai |
| spellingShingle |
Ayman Zouitini Md. Serajul Haque Faizi Younes Ouzidan Fouad Ouazzani Chahdi Jérôme Marrot Damien Prim Necmi Dege Ashraf Mashrai Synthesis, crystal structure at 219 K and Hirshfeld surface analyses of 1,4,6-trimethylquinoxaline-2,3(1H,4H)-dione monohydrate Acta Crystallographica Section E: Crystallographic Communications crystal structure quinoxaline-2,3-dione hirshfeld surface analysis disorder hydrogen bonding |
| author_facet |
Ayman Zouitini Md. Serajul Haque Faizi Younes Ouzidan Fouad Ouazzani Chahdi Jérôme Marrot Damien Prim Necmi Dege Ashraf Mashrai |
| author_sort |
Ayman Zouitini |
| title |
Synthesis, crystal structure at 219 K and Hirshfeld surface analyses of 1,4,6-trimethylquinoxaline-2,3(1H,4H)-dione monohydrate |
| title_short |
Synthesis, crystal structure at 219 K and Hirshfeld surface analyses of 1,4,6-trimethylquinoxaline-2,3(1H,4H)-dione monohydrate |
| title_full |
Synthesis, crystal structure at 219 K and Hirshfeld surface analyses of 1,4,6-trimethylquinoxaline-2,3(1H,4H)-dione monohydrate |
| title_fullStr |
Synthesis, crystal structure at 219 K and Hirshfeld surface analyses of 1,4,6-trimethylquinoxaline-2,3(1H,4H)-dione monohydrate |
| title_full_unstemmed |
Synthesis, crystal structure at 219 K and Hirshfeld surface analyses of 1,4,6-trimethylquinoxaline-2,3(1H,4H)-dione monohydrate |
| title_sort |
synthesis, crystal structure at 219 k and hirshfeld surface analyses of 1,4,6-trimethylquinoxaline-2,3(1h,4h)-dione monohydrate |
| publisher |
International Union of Crystallography |
| series |
Acta Crystallographica Section E: Crystallographic Communications |
| issn |
2056-9890 |
| publishDate |
2020-08-01 |
| description |
The asymmetric unit of the title compound, C11H12N2O2·H2O, contains a molecule of 1,4,6-trimethyl-1,4-dihydroquinoxaline-2,3-dione and a solvent water molecule. Four atoms of the benzene ring are disordered over two sets of sites in a 0.706 (7):0.294 (7) ratio while the N-bound methyl groups are rotationally disordered with occupancy ratios of 0.78 (4):0.22 (4) and 0.76 (5):0.24 (5). In the crystal, molecules are linked by O—H...O and C—H...O hydrogen bonds into layers lying parallel to (10\overline{1}). The Hirshfeld surface analysis indicates that the most important contributions to the packing arrangement are due to H...H (51.3%) and O...H/H...O (28.6%) interactions. The molecular structure calculated by density functional theory is compared with the experimentally determined molecular structure, and the HOMO–LUMO energy gap has been calculated. |
| topic |
crystal structure quinoxaline-2,3-dione hirshfeld surface analysis disorder hydrogen bonding |
| url |
http://scripts.iucr.org/cgi-bin/paper?S2056989020009573 |
| work_keys_str_mv |
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