Crystal structure and Hirshfeld surface analysis of methyl 1-(2,4-dichlorobenzyl)-5-methyl-1H-pyrazole-3-carboxylate
Yazarlar (4)
Prof. Dr. Abdullah AYDIN Kastamonu Üniversitesi, Türkiye
Dr. Öğr. Üyesi Mehmet Akkurt Erciyes Üniversitesi, Türkiye
Doç. Dr. Zehra Tuğçe Gür Maz Gazi Üniversitesi, Türkiye
Prof. Dr. Erden Banoğlu Gazi Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(Uluslararası alan indekslerindeki dergilerde yayınlanan tam makale)
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| Dergi Adı | European Journal of Chemistry | ||
| Dergi ISSN | 2153-2257 | ||
| Dergi Tarandığı Indeksler | CAS Source Index (CASSI) | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2018 |
| Kabul Tarihi | 18-09-2018 | Yayınlanma Tarihi | 31-12-2018 |
| Cilt / Sayı / Sayfa | 9 / 4 / 347–352 | DOI | 10.5155/eurjchem.9.4.347-352.1782 |
| Makale Linki | http://dx.doi.org/10.5155/eurjchem.9.4.347-352.1782 | ||
| UAK Araştırma Alanları |
Fen Bilgisi Eğitimi
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| Özet |
| The title compound, C 13 H 12 Cl 2 N 2 O 2, crystallizes with six molecules in the asymmetric unit, such that, the 1H-pyrazole rings are essentially planar. The six molecules are stabilized by intramolecular CH··· N and CH··· Cl interactions and the crystal structure is stabilized by intermolecular CH··· O hydrogen bonds, forming molecular sheets into paralel to the (-1 1 0) plane. These sheets are connected to each other by CH··· O hydrogen bonds and CH··· π interactions. In the Hirshfeld surface analysis, the H··· H, Cl··· H/H··· Cl, C··· H/H··· C, O··· H/H··· O, N··· H/H··· N, Cl··· Cl, Cl··· O/O··· Cl interactions add to 95.8% of the intermolecular contacts of the Hirshfeld surface area. The remaining contributions (2.9%) correspond to Cl··· C/C··· Cl, C··· O/O··· C, O··· O and N··· N interactions. Crystal Data for C 13 H 12 Cl 2 N 2 O 2 (M= 299.15 g/mol): Triclinic, space group P-1 (no. 2), a= 12.0505 (10) Å, b= 12.3189 (11) Å, c= 29.184 (3) Å, α= 88.565 (4), β= 89.296 (4), γ= 76.833 (4), V= 4217.0 (7) Å 3, Z= 12, T= 296 (2) K, μ (MoKα)= 0.460 mm-1, Dcalc= 1.414 g/cm 3, 83073 reflections measured (2.8≤ 2Θ≤ 47), 12426 unique (R int= 0.0411, R sigma= 0.0235) which were used in all calculations. The final R 1 was 0.0662 (I> 2σ (I)) and wR 2 was 0.2481 (all data). |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
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| Google Scholar | 1 |