Crystal structure and theoretical study of (2E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-(thiophen-2-yl)prop-2-en-1-one
| Autor: | Nefise Dilek Ozcelik, Fatma Yesilyurt, Halise Inci Gul, Abdullah Aydin, Mehmet Akkurt |
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| Přispěvatelé: | Sabire Yazıcı Fen-Edebiyat Fakültesi, Ozcelik, Nefise -- 0000-0002-6972-1071, Yesilyurt, Fatma -- 0000-0002-1336-6322, [Yesilyurt, Fatma -- Gul, Halise Inci] Ataturk Univ, Fac Pharm, Dept Pharmaceut Chem, TR-25240 Erzurum, Turkey -- [Aydin, Abdullah] Kastamonu Univ, Fac Educ, Dept Math & Sci Educ, TR-37200 Kastamonu, Turkey -- [Akkurt, Mehmet] Erciyes Univ, Fac Sci, Dept Phys, TR-38039 Kayseri, Turkey -- [Ozcelik, Nefise Dilek] Aksaray Univ, Fac Arts & Sci, Dept Phys, TR-68100 Aksaray, Turkey |
| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: |
HOMO
LUMO Cyclohexane conformation Thio Crystal structure Dihedral angle Ring (chemistry) 01 natural sciences Research Communications Mannich Bases chemistry.chemical_compound quantum-Chemical Calculation Chalcones Morpholine General Materials Science Benzene Crystallography Mathematics::Commutative Algebra 010405 organic chemistry Hydrogen bond General Chemistry Condensed Matter Physics Condensed Matter::Mesoscopic Systems and Quantum Hall Effect Theoretical Study 0104 chemical sciences 010404 medicinal & biomolecular chemistry chemistry QD901-999 Crystal Structure |
| Zdroj: | Acta Crystallographica Section E: Crystallographic Communications Acta Crystallographica Section E: Crystallographic Communications, Vol 74, Iss 7, Pp 960-963 (2018) |
| Popis: | WOS: 000437492100018 PubMed: 30002894 In the title compound, C18H19NO3S, the morpholine ring adopts a chair conformation. The thiophene ring forms dihedral angles of 26.04 (9) and 74.07 (10)degrees with the benzene ring and the mean plane of the morpholine ring, respectively. The molecular conformation is stabilized by an O-H center dot center dot center dot N hydrogen bond. In the crystal, molecules are connected through C-H center dot center dot center dot O hydrogen bonds, forming wave-like layers parallel to the ab plane, which are further linked into a three-dimensional network by C-H center dot center dot center dot pi interactions involving the benzene rings and the methylene H atoms of the morpholine rings. Aksaray University, Science and Technology Application and Research Center, Aksaray, Turkey (State of Planning Organization) [2010K120480] The authors acknowledge the Aksaray University, Science and Technology Application and Research Center, Aksaray, Turkey, for the use of the Bruker SMART BREEZE CCD diffractometer (purchased under grant No. 2010K120480 of the State of Planning Organization) |
| Databáze: | OpenAIRE |
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