Crystal structure and Hirshfeld surface analysis of (2E)-3-(3-bromo-4-fluoro­phen­yl)-1-(3,4-di­meth­oxy­phen­yl)prop-2-en-1-one

In the mol­ecule of the title compound, C(17)H(14)BrFO(3), the aromatic rings are tilted with respect to the enone bridge by 13.63 (14) and 4.27 (15)°, and form a dihedral angle 17.91 (17)°. In the crystal, centrosymmetrically related mol­ecules are linked by pairs of C—H⋯O hydrogen bonds into dimer...

Descripción completa

Detalles Bibliográficos
Autores principales: Sheshadri, S. N., Atioğlu, Zeliha, Akkurt, Mehmet, Veeraiah, M. K., Quah, Ching Kheng, Chidan Kumar, C. S., Siddaraju, B. P.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6072984/
https://www.ncbi.nlm.nih.gov/pubmed/30116562
http://dx.doi.org/10.1107/S2056989018009416
_version_ 1783344091383201792
author Sheshadri, S. N.
Atioğlu, Zeliha
Akkurt, Mehmet
Veeraiah, M. K.
Quah, Ching Kheng
Chidan Kumar, C. S.
Siddaraju, B. P.
author_facet Sheshadri, S. N.
Atioğlu, Zeliha
Akkurt, Mehmet
Veeraiah, M. K.
Quah, Ching Kheng
Chidan Kumar, C. S.
Siddaraju, B. P.
author_sort Sheshadri, S. N.
collection PubMed
description In the mol­ecule of the title compound, C(17)H(14)BrFO(3), the aromatic rings are tilted with respect to the enone bridge by 13.63 (14) and 4.27 (15)°, and form a dihedral angle 17.91 (17)°. In the crystal, centrosymmetrically related mol­ecules are linked by pairs of C—H⋯O hydrogen bonds into dimeric units, forming rings of R (2) (2)(14) graph-set motif. The dimers are further connected by weak C—H⋯O hydrogen inter­actions, forming layers parallel to (10[Image: see text]). Hirshfeld surface analysis shows that van der Waals inter­actions constitute the major contribution to the inter­molecular inter­actions, with H⋯H contacts accounting for 29.7% of the surface.
format Online
Article
Text
id pubmed-6072984
institution National Center for Biotechnology Information
language English
publishDate 2018
publisher International Union of Crystallography
record_format MEDLINE/PubMed
spelling pubmed-60729842018-08-16 Crystal structure and Hirshfeld surface analysis of (2E)-3-(3-bromo-4-fluoro­phen­yl)-1-(3,4-di­meth­oxy­phen­yl)prop-2-en-1-one Sheshadri, S. N. Atioğlu, Zeliha Akkurt, Mehmet Veeraiah, M. K. Quah, Ching Kheng Chidan Kumar, C. S. Siddaraju, B. P. Acta Crystallogr E Crystallogr Commun Research Communications In the mol­ecule of the title compound, C(17)H(14)BrFO(3), the aromatic rings are tilted with respect to the enone bridge by 13.63 (14) and 4.27 (15)°, and form a dihedral angle 17.91 (17)°. In the crystal, centrosymmetrically related mol­ecules are linked by pairs of C—H⋯O hydrogen bonds into dimeric units, forming rings of R (2) (2)(14) graph-set motif. The dimers are further connected by weak C—H⋯O hydrogen inter­actions, forming layers parallel to (10[Image: see text]). Hirshfeld surface analysis shows that van der Waals inter­actions constitute the major contribution to the inter­molecular inter­actions, with H⋯H contacts accounting for 29.7% of the surface. International Union of Crystallography 2018-07-06 /pmc/articles/PMC6072984/ /pubmed/30116562 http://dx.doi.org/10.1107/S2056989018009416 Text en © Sheshadri et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Sheshadri, S. N.
Atioğlu, Zeliha
Akkurt, Mehmet
Veeraiah, M. K.
Quah, Ching Kheng
Chidan Kumar, C. S.
Siddaraju, B. P.
Crystal structure and Hirshfeld surface analysis of (2E)-3-(3-bromo-4-fluoro­phen­yl)-1-(3,4-di­meth­oxy­phen­yl)prop-2-en-1-one
title Crystal structure and Hirshfeld surface analysis of (2E)-3-(3-bromo-4-fluoro­phen­yl)-1-(3,4-di­meth­oxy­phen­yl)prop-2-en-1-one
title_full Crystal structure and Hirshfeld surface analysis of (2E)-3-(3-bromo-4-fluoro­phen­yl)-1-(3,4-di­meth­oxy­phen­yl)prop-2-en-1-one
title_fullStr Crystal structure and Hirshfeld surface analysis of (2E)-3-(3-bromo-4-fluoro­phen­yl)-1-(3,4-di­meth­oxy­phen­yl)prop-2-en-1-one
title_full_unstemmed Crystal structure and Hirshfeld surface analysis of (2E)-3-(3-bromo-4-fluoro­phen­yl)-1-(3,4-di­meth­oxy­phen­yl)prop-2-en-1-one
title_short Crystal structure and Hirshfeld surface analysis of (2E)-3-(3-bromo-4-fluoro­phen­yl)-1-(3,4-di­meth­oxy­phen­yl)prop-2-en-1-one
title_sort crystal structure and hirshfeld surface analysis of (2e)-3-(3-bromo-4-fluoro­phen­yl)-1-(3,4-di­meth­oxy­phen­yl)prop-2-en-1-one
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6072984/
https://www.ncbi.nlm.nih.gov/pubmed/30116562
http://dx.doi.org/10.1107/S2056989018009416
work_keys_str_mv AT sheshadrisn crystalstructureandhirshfeldsurfaceanalysisof2e33bromo4fluorophenyl134dimethoxyphenylprop2en1one
AT atiogluzeliha crystalstructureandhirshfeldsurfaceanalysisof2e33bromo4fluorophenyl134dimethoxyphenylprop2en1one
AT akkurtmehmet crystalstructureandhirshfeldsurfaceanalysisof2e33bromo4fluorophenyl134dimethoxyphenylprop2en1one
AT veeraiahmk crystalstructureandhirshfeldsurfaceanalysisof2e33bromo4fluorophenyl134dimethoxyphenylprop2en1one
AT quahchingkheng crystalstructureandhirshfeldsurfaceanalysisof2e33bromo4fluorophenyl134dimethoxyphenylprop2en1one
AT chidankumarcs crystalstructureandhirshfeldsurfaceanalysisof2e33bromo4fluorophenyl134dimethoxyphenylprop2en1one
AT siddarajubp crystalstructureandhirshfeldsurfaceanalysisof2e33bromo4fluorophenyl134dimethoxyphenylprop2en1one

Ejemplares similares