Crystal structure and Hirshfeld surface analysis of 4-(2-chloroethyl)-5-methyl-1,2-dihydropyrazol-3-one
In the crystal of the title compound, C6H9ClN2O, molecular pairs form dimers with an R22(8) motif through N—H...O hydrogen bonds. These dimers are connect into ribbons parallel to the (100) plane with R44(10) motifs by N—H...O hydrogen bonds along the c-axis direction. In addition, π–π [centroid-to-...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2024-02-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989024000835 |
| _version_ | 1797323956177338368 |
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| author | Farid N. Naghiyev Victor N. Khrustalev Mehmet Akkurt Evgeny A. Dukhnovsky Ajaya Bhattarai Ali N. Khalilov İbrahim G. Mamedov |
| author_facet | Farid N. Naghiyev Victor N. Khrustalev Mehmet Akkurt Evgeny A. Dukhnovsky Ajaya Bhattarai Ali N. Khalilov İbrahim G. Mamedov |
| author_sort | Farid N. Naghiyev |
| collection | DOAJ |
| description | In the crystal of the title compound, C6H9ClN2O, molecular pairs form dimers with an R22(8) motif through N—H...O hydrogen bonds. These dimers are connect into ribbons parallel to the (100) plane with R44(10) motifs by N—H...O hydrogen bonds along the c-axis direction. In addition, π–π [centroid-to-centroid distance = 3.4635 (9) Å] and C—Cl...π interactions between the ribbons form layers parallel to the (100) plane. The three-dimensional consolidation of the crystal structure is also ensured by Cl...H and Cl...Cl interactions between these layers. According to a Hirshfeld surface study, H...H (43.3%), Cl...H/H...Cl (22.1%) and O...H/H...O (18.7%) interactions are the most significant contributors to the crystal packing. |
| first_indexed | 2024-03-08T05:36:29Z |
| format | Article |
| id | doaj.art-035dec99ff6047d5baec16408af40ceb |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-03-08T05:36:29Z |
| publishDate | 2024-02-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-035dec99ff6047d5baec16408af40ceb2024-02-05T17:27:26ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902024-02-0180222322710.1107/S2056989024000835nx2004Crystal structure and Hirshfeld surface analysis of 4-(2-chloroethyl)-5-methyl-1,2-dihydropyrazol-3-oneFarid N. Naghiyev0Victor N. Khrustalev1Mehmet Akkurt2Evgeny A. Dukhnovsky3Ajaya Bhattarai4Ali N. Khalilov5İbrahim G. Mamedov6Department of Chemistry, Baku State University, Z. Khalilov str. 23, Az, 1148, Baku, AzerbaijanPeoples' Friendship University of Russia (RUDN University), Miklukho-Maklay St. 6, Moscow 117198, Russian FederationDepartment of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, TürkiyePeoples' Friendship University of Russia (RUDN University), Miklukho-Maklay St. 6, Moscow 117198, Russian FederationDepartment of Chemistry, M.M.A.M.C (Tribhuvan University) Biratnagar, NepalDepartment of Chemistry, Baku State University, Z. Khalilov str. 23, Az, 1148, Baku, AzerbaijanDepartment of Chemistry, Baku State University, Z. Khalilov str. 23, Az, 1148, Baku, AzerbaijanIn the crystal of the title compound, C6H9ClN2O, molecular pairs form dimers with an R22(8) motif through N—H...O hydrogen bonds. These dimers are connect into ribbons parallel to the (100) plane with R44(10) motifs by N—H...O hydrogen bonds along the c-axis direction. In addition, π–π [centroid-to-centroid distance = 3.4635 (9) Å] and C—Cl...π interactions between the ribbons form layers parallel to the (100) plane. The three-dimensional consolidation of the crystal structure is also ensured by Cl...H and Cl...Cl interactions between these layers. According to a Hirshfeld surface study, H...H (43.3%), Cl...H/H...Cl (22.1%) and O...H/H...O (18.7%) interactions are the most significant contributors to the crystal packing.http://scripts.iucr.org/cgi-bin/paper?S2056989024000835crystal structurehydrogen bondsdimerspyrazole ringhirshfeld surface analysis |
| spellingShingle | Farid N. Naghiyev Victor N. Khrustalev Mehmet Akkurt Evgeny A. Dukhnovsky Ajaya Bhattarai Ali N. Khalilov İbrahim G. Mamedov Crystal structure and Hirshfeld surface analysis of 4-(2-chloroethyl)-5-methyl-1,2-dihydropyrazol-3-one Acta Crystallographica Section E: Crystallographic Communications crystal structure hydrogen bonds dimers pyrazole ring hirshfeld surface analysis |
| title | Crystal structure and Hirshfeld surface analysis of 4-(2-chloroethyl)-5-methyl-1,2-dihydropyrazol-3-one |
| title_full | Crystal structure and Hirshfeld surface analysis of 4-(2-chloroethyl)-5-methyl-1,2-dihydropyrazol-3-one |
| title_fullStr | Crystal structure and Hirshfeld surface analysis of 4-(2-chloroethyl)-5-methyl-1,2-dihydropyrazol-3-one |
| title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of 4-(2-chloroethyl)-5-methyl-1,2-dihydropyrazol-3-one |
| title_short | Crystal structure and Hirshfeld surface analysis of 4-(2-chloroethyl)-5-methyl-1,2-dihydropyrazol-3-one |
| title_sort | crystal structure and hirshfeld surface analysis of 4 2 chloroethyl 5 methyl 1 2 dihydropyrazol 3 one |
| topic | crystal structure hydrogen bonds dimers pyrazole ring hirshfeld surface analysis |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989024000835 |
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