Crystal structure and computational study of 3 4 dihydroxy 3 hydroxymethyl 9 methyl 6 methylidene 3a 4 5 6 6a 9 9a 9b octahydroazuleno 4 5 furan 2 8 3 7 dione
Yazarlar (5)
İsmail Çelik Cumhuriyet Üniversitesi, Türkiye
Mehmet Akkurt Erciyes Üniversitesi, Türkiye
Doç. Dr. Hüseyin Akşit Gaziosmanpaşa Üniversitesi, Türkiye
Santıago Garcıa Granda Universidad De Oviedo, İspanya
Prof. Dr. Ramazan ERENLER Tokat Gaziosmanpaşa Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SCOPUS dergilerinde yayınlanan tam makale)
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| Dergi Adı | Acta Crystallographica Section E Crystallographic Communications | ||
| Dergi ISSN | 2056-9890 Dergi Bilgileri (2015) | ||
| Dergi Tarandığı Indeksler | ESCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2015 |
| Kabul Tarihi | 16-10-2015 | Yayınlanma Tarihi | 04-11-2015 |
| Cilt / Sayı / Sayfa | 71 / 1 / 1425–1428 | DOI | 10.1107/S2056989015019623 |
| Makale Linki | http://scripts.iucr.org/cgi-bin/paper?S2056989015019623 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| In the molecule of title compound, C15H20O6, also known as cynarinin A, the cyclopentane ring having twist conformation and a γ-lactone ring assuming an envelope conformation are trans- and cis-fused, respectively, to a cycloheptane ring adopting a twist-chair conformation. In the crystal, O—H⋯O hydrogen bonds link neighbouring molecules, forming a three-dimensional network. Theoretical calculations of the molecular structure using the CNDO approximation and MOPAC PM3 geometry optimization are in satisfactory agreement with the results of the X-ray structure analysis. |
| Anahtar Kelimeler |
| Centaurea polypodiifolia | CNDO | crystal structure | cynarinin A | HOMO | LUMO | PM3 | theoretical investigation |
Science Direct
Crystal structure and computational study of 3 4 dihydroxy 3 hydroxymethyl 9 methyl 6 methylidene 3a 4 5 6 6a 9 9a 9b octahydroazuleno 4 5 furan 2 8 3 7 dione
BM Sürdürülebilir Kalkınma Amaçları
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| Google Scholar | 1 |