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Crystal Structure of 6β,7β,14β-Trihydroxy-1α-acetoxy-7α,20-epoxy-ent-kaur-16-en-15-one

Crystal Structure of 6β,7β,14β-Trihydroxy-1α-acetoxy-7α,20-epoxy-ent-kaur-16-en-15-one
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摘要 6β,7β,14β-Trihydroxy- 1α-acetoxy-7α,20-epoxy-ent-kaur- 16-en- 15-one was isolated from the natural plant of Isodonjaponica (Burm.f), Haravar. galaucocalyx (maxim) Hara. The structure was elucidated by means of spectral and chemical studies. In addition, its crystal was determined by single-crystal X-ray diffraction analysis. It crystallizes in triclinic, space group P1, Z = 2, a = 6.3506(4), b = 13.5766(8), c = 15.2777(9) A, α = 80.506(1), β = 83.856(1), γ, = 88.307(1)°, C25H3609, Mr= 480.54, V = 1291.64(13) A^3, Z = 2, Dc = 1.236 g/cm^3, F(000) = 516, p = 0.093 mm^-1, S = 0.988, the final R = 0.0761 and wR = 0.1955. Flack factor is 0.02(19), and the largest peak and deepest hole on the final difference Fourier map are 0.556 and -0.265 e/A^3, respectively. The X-ray diffraction shows the existence of intermolecular C-H-"O (DA) hydrogen bonds between adjacent molecules. 6β,7β,14β-Trihydroxy- 1α-acetoxy-7α,20-epoxy-ent-kaur- 16-en- 15-one was isolated from the natural plant of Isodonjaponica (Burm.f), Haravar. galaucocalyx (maxim) Hara. The structure was elucidated by means of spectral and chemical studies. In addition, its crystal was determined by single-crystal X-ray diffraction analysis. It crystallizes in triclinic, space group P1, Z = 2, a = 6.3506(4), b = 13.5766(8), c = 15.2777(9) A, α = 80.506(1), β = 83.856(1), γ, = 88.307(1)°, C25H3609, Mr= 480.54, V = 1291.64(13) A^3, Z = 2, Dc = 1.236 g/cm^3, F(000) = 516, p = 0.093 mm^-1, S = 0.988, the final R = 0.0761 and wR = 0.1955. Flack factor is 0.02(19), and the largest peak and deepest hole on the final difference Fourier map are 0.556 and -0.265 e/A^3, respectively. The X-ray diffraction shows the existence of intermolecular C-H-"O (DA) hydrogen bonds between adjacent molecules.
出处 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2007年第4期457-461,共5页 结构化学(英文)
关键词 SINGLE-CRYSTAL crystal structure DITERPENOID single-crystal, crystal structure, diterpenoid
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参考文献10

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