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Syntheses, crystal structures, Hirshfeld surface analyses and crystal voids of 1-(4-bromophenyl)-2,2-dichloroethan-1-one and 2,2-dibromo-1-(p-tolyl)ethan-1-one Научная публикация

Журнал Acta Crystallographica Section E: Crystallographic Communications
ISSN: 2056-9890
Вых. Данные Год: 2025, Том: 81, Номер: 2, Страницы: 120-126 Страниц : 7 DOI: 10.1107/s205698902500012x
Авторы Gurbanov Atash V. 1,2 , Guseinov Firudin I. 3,4 , Samigullina Aida I. 4 , Hökelek Tuncer 5 , Hasanov Khudayar I. 6 , Javadzade Tahir A. 7 , Belay Alebel N. 8
Организации
1 Centro de Quimica Estrutural, Instituto Superior Tecnico, Universidade de Lisboa, Av. Rovisco Pais, 1049-001 Lisbon, Portugal
2 Excellence Center, Baku State University, Z. Xalilov Str. 23, AZ 1148 Baku, Azerbaijan
3 Kosygin State University of Russia, 117997 Moscow, Russian Federation
4 N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation
5 Hacettepe University, Department of Physics, 06800 Beytepe-Ankara, Türkiye
6 Azerbaijan Medical University, Scientific Research Centre (SRC), A. Kasumzade Str. 14, AZ 1022 Baku, Azerbaijan
7 Department of Chemistry and Chemical Engineering, Khazar University, Mahzati Str. 41, AZ 1096 Baku, Azerbaijan
8 Department of Chemistry, Bahir Dar University, PO Box 79, Bahir Dar, Ethiopia

Реферат: The asymmetric units of the compounds, C8H5BrCl2O (I), and C9H8Br2O (II), contain two and one crystallographically independent mol­ecules, respectively. In compound (I), the planar rings are oriented at a dihedral angle of 13.23 (8)°. In crystals of both compounds, inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into infinite chains along the b-axis direction. In crystal of (I), there are π–π inter­actions between the centroids of the parallel rings with centroid-to-centroid distances of 3.5974 (14), 3.6178 (16) and 3.9387 (16) Å while neither π–π nor C—H⋯ π(ring) inter­actions are present in (II). The Hirshfeld surface analyses of the crystal structures indicate that the most important contributions for the crystal packings are from H⋯Cl/Cl⋯H (27.5%), H⋯O/O⋯H (15.0%), H⋯Br/Br⋯H (10.2%) and H⋯H (9.0%) for (I) and H⋯Br/Br⋯H (36.1%), H⋯H (22.2%), H⋯O/O⋯H (14.1%) and H⋯C/C⋯H (13.9%) for (II). Hydrogen bonding and van der Waals inter­actions are the dominant inter­actions in the crystal packings. The volumes of the crystal voids and the percentages of free spaces in the unit cells were calculated to 111.55 Å3 and 12.27% for (I) and 63.37 Å and 6.69% for (II), showing that no large cavities are present in either structure.
Библиографическая ссылка: Gurbanov A.V. , Guseinov F.I. , Samigullina A.I. , Hökelek T. , Hasanov K.I. , Javadzade T.A. , Belay A.N.
Syntheses, crystal structures, Hirshfeld surface analyses and crystal voids of 1-(4-bromophenyl)-2,2-dichloroethan-1-one and 2,2-dibromo-1-(p-tolyl)ethan-1-one
Acta Crystallographica Section E: Crystallographic Communications. 2025. V.81. N2. P.120-126. DOI: 10.1107/s205698902500012x WOS OpenAlex
Идентификаторы БД:
Web of science: WOS:001440770100007
OpenAlex: W4406375637
Цитирование в БД: Пока нет цитирований
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