Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-yl-idene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.124-hydrate
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, cilt.77, ss.759-769, 2021 (ESCI, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 77
- Basım Tarihi: 2021
- Doi Numarası: 10.1107/s2056989021006563
- Dergi Adı: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
- Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
- Sayfa Sayıları: ss.759-769
- Anahtar Kelimeler: crystal structure, 1, 3-diazinane ring, hydrogen bonds, Hirshfeld surface analysis
- Erciyes Üniversitesi Adresli: Evet
Özet
In the crystal, the whole molecule of the title compound, C14H12N4O7 center dot 0.224H(2)O, is nearly planar with a maximum deviation from the least-squares plane of 0.352 (1) angstrom. The molecular conformation is stabilized by an intramolecular N-H center dot center dot center dot O hydrogen bond, generating an S(6) ring motif. In the crystal, molecules are linked by centrosymmetric pairs of N-H center dot center dot center dot 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 center dot center dot center dot pi interactions between the sheets. A Hirshfeld surface analysis indicates that the most prevalent interactions are O center dot center dot center dot H/H center dot center dot center dot O (41.2%), H center dot center dot center dot H (19.2%), C center dot center dot center dot H/H center dot center dot center dot C (12.2%) and C center dot center dot center dot O/O center dot center dot center dot C (8.4%).