Crystal structure and Hirshfeld surface analysis of ethyl (3E)-5-(4-fluorophenyl)3-{[(4-methoxyphenyl)formamido]imino}-7-methyl-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate 0.25-hydrate
In the title compound, C24H23FN4O4S·0.25H2O, the dihydropyrimidine ring is distinctly non-planar, with the flap C atom deviating by 0.297 (2) Å from the least-squares plane. In the crystal, zigzag chains are formed by N—H...N hydrogen bonds parallel to [010] and are connected into layers parallel to...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2022-09-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989022006041 |
| _version_ | 1811268495386607616 |
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| author | Shaaban K. Mohamed Joel T. Mague Mehmet Akkurt Abdallah M. Alfayomy Fatma A. F. Ragab Mokhtar A. Abd ul-Malik |
| author_facet | Shaaban K. Mohamed Joel T. Mague Mehmet Akkurt Abdallah M. Alfayomy Fatma A. F. Ragab Mokhtar A. Abd ul-Malik |
| author_sort | Shaaban K. Mohamed |
| collection | DOAJ |
| description | In the title compound, C24H23FN4O4S·0.25H2O, the dihydropyrimidine ring is distinctly non-planar, with the flap C atom deviating by 0.297 (2) Å from the least-squares plane. In the crystal, zigzag chains are formed by N—H...N hydrogen bonds parallel to [010] and are connected into layers parallel to (100) by O—H...O, O—H...F, C—H...O, C—H...F and C—H...N hydrogen bonds. Additional C—H...O hydrogen bonds connect the layers into a three-dimensional network. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from H...H (42.6%), O...H/H...O (16.8%) and C...H/H...C (15.5%) contacts. |
| first_indexed | 2024-04-12T21:22:37Z |
| format | Article |
| id | doaj.art-9417d21d647b4ef895e9588ff9a2ff7e |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-04-12T21:22:37Z |
| publishDate | 2022-09-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-9417d21d647b4ef895e9588ff9a2ff7e2022-12-22T03:16:15ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902022-09-0178988088410.1107/S2056989022006041wm5648Crystal structure and Hirshfeld surface analysis of ethyl (3E)-5-(4-fluorophenyl)3-{[(4-methoxyphenyl)formamido]imino}-7-methyl-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate 0.25-hydrateShaaban K. Mohamed0Joel T. Mague1Mehmet Akkurt2Abdallah M. Alfayomy3Fatma A. F. Ragab4Mokhtar A. Abd ul-Malik5Chemistry and Environmental Division, Manchester Metropolitan University, Manchester, M1 5GD, EnglandDepartment of Chemistry, Tulane University, New Orleans, LA 70118, USADepartment of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, TurkeyDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Al-Azhar University, Assiut, 71524, EgyptDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Cairo University, Kasr El-Aini Street, Cairo, PO Box, 11562, EgyptChemistry Department, Faculty of Applied Science, Taiz University, Taiz, YemenIn the title compound, C24H23FN4O4S·0.25H2O, the dihydropyrimidine ring is distinctly non-planar, with the flap C atom deviating by 0.297 (2) Å from the least-squares plane. In the crystal, zigzag chains are formed by N—H...N hydrogen bonds parallel to [010] and are connected into layers parallel to (100) by O—H...O, O—H...F, C—H...O, C—H...F and C—H...N hydrogen bonds. Additional C—H...O hydrogen bonds connect the layers into a three-dimensional network. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from H...H (42.6%), O...H/H...O (16.8%) and C...H/H...C (15.5%) contacts.http://scripts.iucr.org/cgi-bin/paper?S2056989022006041crystal structurepyrimidinethiazolehydrogen bondhirshfeld surface analysis |
| spellingShingle | Shaaban K. Mohamed Joel T. Mague Mehmet Akkurt Abdallah M. Alfayomy Fatma A. F. Ragab Mokhtar A. Abd ul-Malik Crystal structure and Hirshfeld surface analysis of ethyl (3E)-5-(4-fluorophenyl)3-{[(4-methoxyphenyl)formamido]imino}-7-methyl-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate 0.25-hydrate Acta Crystallographica Section E: Crystallographic Communications crystal structure pyrimidine thiazole hydrogen bond hirshfeld surface analysis |
| title | Crystal structure and Hirshfeld surface analysis of ethyl (3E)-5-(4-fluorophenyl)3-{[(4-methoxyphenyl)formamido]imino}-7-methyl-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate 0.25-hydrate |
| title_full | Crystal structure and Hirshfeld surface analysis of ethyl (3E)-5-(4-fluorophenyl)3-{[(4-methoxyphenyl)formamido]imino}-7-methyl-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate 0.25-hydrate |
| title_fullStr | Crystal structure and Hirshfeld surface analysis of ethyl (3E)-5-(4-fluorophenyl)3-{[(4-methoxyphenyl)formamido]imino}-7-methyl-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate 0.25-hydrate |
| title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of ethyl (3E)-5-(4-fluorophenyl)3-{[(4-methoxyphenyl)formamido]imino}-7-methyl-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate 0.25-hydrate |
| title_short | Crystal structure and Hirshfeld surface analysis of ethyl (3E)-5-(4-fluorophenyl)3-{[(4-methoxyphenyl)formamido]imino}-7-methyl-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate 0.25-hydrate |
| title_sort | crystal structure and hirshfeld surface analysis of ethyl 3e 5 4 fluorophenyl 3 4 methoxyphenyl formamido imino 7 methyl 2h 3h 5h 1 3 thiazolo 3 2 a pyrimidine 6 carboxylate 0 25 hydrate |
| topic | crystal structure pyrimidine thiazole hydrogen bond hirshfeld surface analysis |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989022006041 |
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