Crystal structure, Hirshfeld surface analysis
and computational studies of two
benzo[b][1,4]diazepine derivatives
- Received: July, 20, 2023
- Revised: August, 30, 2023
- Accepted for publication: August, 30, 2023
- DOI 10.26902/JSC_id119104
- EDN: QDKASG
- Views: 196
1 Department of Basic Sciences, University of Health and Allied Sciences, Ho, P. R. Ghana
2 Department of Chemistry, Nelson Mandela University, Gqeberha, Republic of South Africa
3 Department of Chemistry, Rhodes University, Makhanda, Republic of South Africa
The DFT computational studies, crystal structures and Hirshfeld surface analysis of (E)-4-(2-chlorostyryl)-2,2-dimethyl-2,3-dihydro-1H-benzo[b][1,4]diazepine (1) and (E)-4-(2-(2,2-dimethyl-2,3-dihydro-1H-benzo[b][1,4]diazepin-4-yl)vinyl)phenol (2) have been presented. The compounds crystallized in the monoclinic space group P21/c with 4 molecules in their unit cells each.
The experimental and computed bond lengths and bond angles deviated from each
other to some extent but also showed good agreement with each other in some
cases. Hirshfeld surface analysis of the compounds provided further information
about the structural properties of the compounds.
Keywords: benzodiazepine, Hirshfeld surface analysis, monoclinic, density functional theory
|
Импакт-фактор 2024 1.4 |
||||
|
Срок опубликования 4 мес |
||||
|
XII Национальная кристаллохимическая конференция Апатиты, 4–12 июля 2026 г. |
|
100-лет со дня рождения
Началась публикация |
Уважаемые авторы и подписчики “Журнала структурной химии”,
в свободном доступе
архив ЖСХ до 2021 года ("Номера").
Спецвыпуски
Самое интересное
Статьи, к которым чаще всего обращаются посетители
Рубрики