Crystal structure and Hirshfeld surface analysis of 2-methylquinazolin-4(3H)-one hydrochloride
The title salt (systematic name: 2-methyl-4-oxo-3,4-dihydroquinazolin-1-ium chloride), C9H9N2O+·Cl−, has orthorhombic (Pbcm) symmetry. Except for two methyl H atoms, all atoms of the molecular cation are located about a mirror plane, making the quinazolinium moiety exactly planar. Individual molecul...
Saved in:
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2025-02-01
|
| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | https://journals.iucr.org/paper?S2056989025000258 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832087023410741248 |
|---|---|
| author | Muzaffar Davlatboev Sevara Allabergenova Fazliddin Zulpanov Ubaydullo Yakubov Akmaljon Tojiboev Tulkinjon Sattarov |
| author_facet | Muzaffar Davlatboev Sevara Allabergenova Fazliddin Zulpanov Ubaydullo Yakubov Akmaljon Tojiboev Tulkinjon Sattarov |
| author_sort | Muzaffar Davlatboev |
| collection | DOAJ |
| description | The title salt (systematic name: 2-methyl-4-oxo-3,4-dihydroquinazolin-1-ium chloride), C9H9N2O+·Cl−, has orthorhombic (Pbcm) symmetry. Except for two methyl H atoms, all atoms of the molecular cation are located about a mirror plane, making the quinazolinium moiety exactly planar. Individual molecules are arranged in (001) layers in the crystal. Supramolecular features include N—H...Cl hydrogen-bonding interactions, leading to zigzag chains along [010] with D11(2) and C12(6) graph-set motifs. Additionally, weak π–π stacking interactions occur between benzene rings in adjacent layers. Hirshfeld surface analysis revealed that the most important contributions to the surface contacts are from H...H (36.1%), H...C/C...H (25.8%), and H...O/O...H (17.7%) interactions. |
| format | Article |
| id | doaj-art-6b56e7910b024b62a14d2bae23fb28ab |
| institution | Kabale University |
| issn | 2056-9890 |
| language | English |
| publishDate | 2025-02-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj-art-6b56e7910b024b62a14d2bae23fb28ab2025-02-06T07:27:16ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902025-02-0181214414710.1107/S2056989025000258wm5743Crystal structure and Hirshfeld surface analysis of 2-methylquinazolin-4(3H)-one hydrochlorideMuzaffar Davlatboev0Sevara Allabergenova1Fazliddin Zulpanov2Ubaydullo Yakubov3Akmaljon Tojiboev4Tulkinjon Sattarov5Namangan State University, Boburshoh str. 161, Namangan, 160107, UzbekistanInstitute of the Chemistry of Plant Substances, Uzbekistan Academy of Sciences, Mirzo Ulugbek Str. 77, Tashkent 100170, UzbekistanInstitute of the Chemistry of Plant Substances, Uzbekistan Academy of Sciences, Mirzo Ulugbek Str. 77, Tashkent 100170, UzbekistanInstitute of the Chemistry of Plant Substances, Uzbekistan Academy of Sciences, Mirzo Ulugbek Str. 77, Tashkent 100170, UzbekistanUniversity of Geological Sciences, Olimlar Str. 64, Tashkent 100170, UzbekistanNamangan State University, Boburshoh str. 161, Namangan, 160107, UzbekistanThe title salt (systematic name: 2-methyl-4-oxo-3,4-dihydroquinazolin-1-ium chloride), C9H9N2O+·Cl−, has orthorhombic (Pbcm) symmetry. Except for two methyl H atoms, all atoms of the molecular cation are located about a mirror plane, making the quinazolinium moiety exactly planar. Individual molecules are arranged in (001) layers in the crystal. Supramolecular features include N—H...Cl hydrogen-bonding interactions, leading to zigzag chains along [010] with D11(2) and C12(6) graph-set motifs. Additionally, weak π–π stacking interactions occur between benzene rings in adjacent layers. Hirshfeld surface analysis revealed that the most important contributions to the surface contacts are from H...H (36.1%), H...C/C...H (25.8%), and H...O/O...H (17.7%) interactions.https://journals.iucr.org/paper?S2056989025000258quinazolin-4-onecrystal structurehydrogen-bondingintermolecular interactionsorganic salt |
| spellingShingle | Muzaffar Davlatboev Sevara Allabergenova Fazliddin Zulpanov Ubaydullo Yakubov Akmaljon Tojiboev Tulkinjon Sattarov Crystal structure and Hirshfeld surface analysis of 2-methylquinazolin-4(3H)-one hydrochloride Acta Crystallographica Section E: Crystallographic Communications quinazolin-4-one crystal structure hydrogen-bonding intermolecular interactions organic salt |
| title | Crystal structure and Hirshfeld surface analysis of 2-methylquinazolin-4(3H)-one hydrochloride |
| title_full | Crystal structure and Hirshfeld surface analysis of 2-methylquinazolin-4(3H)-one hydrochloride |
| title_fullStr | Crystal structure and Hirshfeld surface analysis of 2-methylquinazolin-4(3H)-one hydrochloride |
| title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of 2-methylquinazolin-4(3H)-one hydrochloride |
| title_short | Crystal structure and Hirshfeld surface analysis of 2-methylquinazolin-4(3H)-one hydrochloride |
| title_sort | crystal structure and hirshfeld surface analysis of 2 methylquinazolin 4 3h one hydrochloride |
| topic | quinazolin-4-one crystal structure hydrogen-bonding intermolecular interactions organic salt |
| url | https://journals.iucr.org/paper?S2056989025000258 |
| work_keys_str_mv | AT muzaffardavlatboev crystalstructureandhirshfeldsurfaceanalysisof2methylquinazolin43honehydrochloride AT sevaraallabergenova crystalstructureandhirshfeldsurfaceanalysisof2methylquinazolin43honehydrochloride AT fazliddinzulpanov crystalstructureandhirshfeldsurfaceanalysisof2methylquinazolin43honehydrochloride AT ubaydulloyakubov crystalstructureandhirshfeldsurfaceanalysisof2methylquinazolin43honehydrochloride AT akmaljontojiboev crystalstructureandhirshfeldsurfaceanalysisof2methylquinazolin43honehydrochloride AT tulkinjonsattarov crystalstructureandhirshfeldsurfaceanalysisof2methylquinazolin43honehydrochloride |