Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate
In the crystal, the whole molecule of the title compound, C14H12N4O7·0.224H2O, is nearly planar with a maximum deviation from the least-squares plane of 0.352 (1) Å. The molecular conformation is stabilized by an intramolecular N—H...O hydrogen bond, generating an S(6) ring motif. In the crystal, mo...
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2021-07-01
|
| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989021006563 |
| _version_ | 1828130850276900864 |
|---|---|
| author | Zeliha Atioğlu Mehmet Akkurt Gunay Z. Mammadova Fatali E. Huseynov Sevinj R. Hajiyeva Nazim T. Shamilov Ajaya Bhattarai |
| author_facet | Zeliha Atioğlu Mehmet Akkurt Gunay Z. Mammadova Fatali E. Huseynov Sevinj R. Hajiyeva Nazim T. Shamilov Ajaya Bhattarai |
| author_sort | Zeliha Atioğlu |
| collection | DOAJ |
| description | In the crystal, the whole molecule of the title compound, C14H12N4O7·0.224H2O, is nearly planar with a maximum deviation from the least-squares plane of 0.352 (1) Å. The molecular conformation is stabilized by an intramolecular N—H...O hydrogen bond, generating an S(6) ring motif. In the crystal, molecules are linked by centrosymmetric pairs of N—H...O hydrogen bonds, forming ribbons along the c-axis direction. These ribbons connected by van der Waals contacts, forming sheets parallel to the ac plane. There are also intermolecular van der Waals contacts and and C—H...π interactions between the sheets. A Hirshfeld surface analysis indicates that the most prevalent interactions are O...H/H...O (41.2%), H...H (19.2%), C...H/H...C (12.2%) and C...O/ O...C (8.4%). |
| first_indexed | 2024-04-11T16:38:33Z |
| format | Article |
| id | doaj.art-a3c4a962072249469e3bd5217392cc36 |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-04-11T16:38:33Z |
| publishDate | 2021-07-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-a3c4a962072249469e3bd5217392cc362022-12-22T04:13:45ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902021-07-0177775976410.1107/S2056989021006563yk2153Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrateZeliha Atioğlu0Mehmet Akkurt1Gunay Z. Mammadova2Fatali E. Huseynov3Sevinj R. Hajiyeva4Nazim T. Shamilov5Ajaya Bhattarai6Department of Aircraft Electrics and Electronics, School of Applied Sciences, Cappadocia University, Mustafapaşa, 50420 Ürgüp, Nevşehir, TurkeyDepartment of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, TurkeyDepartment of Chemistry, Baku State University, Z. Khalilov str. 23, AZ, 1148 Baku, AzerbaijanDepartment of Ecology and Soil Sciences, Baku State University, Z. Khalilov str. 23, AZ, 1148 Baku, AzerbaijanDepartment 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, AzerbaijanDepartment of Chemistry, M.M.A.M.C (Tribhuvan University) Biratnagar, NepalIn the crystal, the whole molecule of the title compound, C14H12N4O7·0.224H2O, is nearly planar with a maximum deviation from the least-squares plane of 0.352 (1) Å. The molecular conformation is stabilized by an intramolecular N—H...O hydrogen bond, generating an S(6) ring motif. In the crystal, molecules are linked by centrosymmetric pairs of N—H...O hydrogen bonds, forming ribbons along the c-axis direction. These ribbons connected by van der Waals contacts, forming sheets parallel to the ac plane. There are also intermolecular van der Waals contacts and and C—H...π interactions between the sheets. A Hirshfeld surface analysis indicates that the most prevalent interactions are O...H/H...O (41.2%), H...H (19.2%), C...H/H...C (12.2%) and C...O/ O...C (8.4%).http://scripts.iucr.org/cgi-bin/paper?S2056989021006563crystal structure1,3-diazinane ringhydrogen bondshirshfeld surface analysis |
| spellingShingle | Zeliha Atioğlu Mehmet Akkurt Gunay Z. Mammadova Fatali E. Huseynov Sevinj R. Hajiyeva Nazim T. Shamilov Ajaya Bhattarai Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate Acta Crystallographica Section E: Crystallographic Communications crystal structure 1,3-diazinane ring hydrogen bonds hirshfeld surface analysis |
| title | Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate |
| title_full | Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate |
| title_fullStr | Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate |
| title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate |
| title_short | Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate |
| title_sort | crystal structure and hirshfeld surface analysis of dimethyl 5 2 2 4 6 trioxo 1 3 diazinan 5 ylidene hydrazin 1 yl benzene 1 3 dicarboxylate 0 224 hydrate |
| topic | crystal structure 1,3-diazinane ring hydrogen bonds hirshfeld surface analysis |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989021006563 |
| work_keys_str_mv | AT zelihaatioglu crystalstructureandhirshfeldsurfaceanalysisofdimethyl52246trioxo13diazinan5ylidenehydrazin1ylbenzene13dicarboxylate0224hydrate AT mehmetakkurt crystalstructureandhirshfeldsurfaceanalysisofdimethyl52246trioxo13diazinan5ylidenehydrazin1ylbenzene13dicarboxylate0224hydrate AT gunayzmammadova crystalstructureandhirshfeldsurfaceanalysisofdimethyl52246trioxo13diazinan5ylidenehydrazin1ylbenzene13dicarboxylate0224hydrate AT fataliehuseynov crystalstructureandhirshfeldsurfaceanalysisofdimethyl52246trioxo13diazinan5ylidenehydrazin1ylbenzene13dicarboxylate0224hydrate AT sevinjrhajiyeva crystalstructureandhirshfeldsurfaceanalysisofdimethyl52246trioxo13diazinan5ylidenehydrazin1ylbenzene13dicarboxylate0224hydrate AT nazimtshamilov crystalstructureandhirshfeldsurfaceanalysisofdimethyl52246trioxo13diazinan5ylidenehydrazin1ylbenzene13dicarboxylate0224hydrate AT ajayabhattarai crystalstructureandhirshfeldsurfaceanalysisofdimethyl52246trioxo13diazinan5ylidenehydrazin1ylbenzene13dicarboxylate0224hydrate |