Crystal structure and DFT calculations of 3,4-seco-lup-20(29)-en-3-oic acid isolated from Wrightia tinctoria: Stacking of supramolecular dimers in the crystal lattice

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• 作者：Anindita Ghosh ; An ; a Sarkar ; Partha Mitra ; Avijit Banerji ; Julie Banerji ; Suvra M ; al ; Manosi Das
• 关键词：Wrightia tinctoria ; Seco-lupenes ; X-ray crystallography ; DFT calculations ; NMR
• 刊名：Journal of Molecular Structure
• 出版年：2010
• 出版时间：10 September 2010
• 年：2010
• 卷：980
• 期：1-3
• 页码：7-12
• 全文大小：855 K

文摘

3,4-Seco-lup-20(29)-en-3-oic acid (1), a rare triterpene, was isolated from Wrightia tinctoria R.Br (Family: Apocyanaceae). It appeared promising to study the structural chemistry of this compound because of its unique bio activity. X-ray diffraction analysis demonstrated that this compound consists of three six membered rings and one five membered ring. The first six membered ring (A) is in the twist boat form while the remaining two six membered rings (B, C) are in the chair form. The crystal of this compound belongs – to the monoclinic crystal system and space group P2₁. Lattice constituents are as follows: a = 13.074(6) Å, b = 11.972(5) Å, c = 17.394(7) Å; α = 90.00°, β = 98.20(13)°, γ = 90.00°; V = 2695(2) Å³, d = 1.094 Mg/m³, Z = 4. The optimized geometry of the reported molecule has been calculated with the DFT/B3LYP theory using 6-31G(d,p) basis set.