Crystal Structure of cis-2-[(P, P-Diethoxy) phosphono(m-nitro)benzyloxy]-4-phenyl-5,5-dimethyl-1,3,2-dioxaphosphorinane 2-sulfide

Jia Zhou, Ru Yu Chen, Hong Gen Wang

Research output: Contribution to journalArticle

Abstract

The crystal structure of the title compound cis-2-[(P, P-Diethoxy) phosphono(m-nitro)benzyloxy]-4-phenyl-5,5-dimethyl-1,3,2-dioxaphosphorinane 2-sulfide, C22H29NO8P2S, was determined by single crystal X-ray diffraction. It crystallizes in the monoclinic system, space group P21/c, with Mr = 529.49, a = 9.888(2), b = 20.831(4), c = 12.797(3) Å, β = 94.42(3)°, V = 2628(1) Å3, Z = 4, Dr = 1.338 g/cm3, λ = 0.71073 Å, μ = 0.2796 mm-1 and F(000) = 556. The structure was solved by direct methods. The final R factor is 0.052 and Rw is 0.057 for 1793 unique observed reflections [I≥3σ(I)]. A cis-configuration and a preferred chair conformation for the molecule have been established by X-ray diffraction analysis. The results presented also give a good explanation to the correlation between the configurational assignments and the regularity in the chemical shifts of C4-H and 31P NMR.

Original languageEnglish (US)
Pages (from-to)98-102
Number of pages5
JournalJiegou Huaxue
Volume18
Issue number2
StatePublished - 1999
Externally publishedYes

Fingerprint

R Factors
Chemical shift
Sulfides
X ray diffraction analysis
Conformations
sulfides
Crystal structure
Nuclear magnetic resonance
Single crystals
X ray diffraction
crystal structure
Molecules
diffraction
regularity
seats
chemical equilibrium
x rays
nuclear magnetic resonance
single crystals
configurations

Keywords

  • Chemical shifts
  • Configuration and conformation analysis
  • Crystal structure
  • Cyclic phosphate-phosphonates

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Condensed Matter Physics

Cite this

Crystal Structure of cis-2-[(P, P-Diethoxy) phosphono(m-nitro)benzyloxy]-4-phenyl-5,5-dimethyl-1,3,2-dioxaphosphorinane 2-sulfide. / Zhou, Jia; Chen, Ru Yu; Wang, Hong Gen.

In: Jiegou Huaxue, Vol. 18, No. 2, 1999, p. 98-102.

Research output: Contribution to journalArticle

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abstract = "The crystal structure of the title compound cis-2-[(P, P-Diethoxy) phosphono(m-nitro)benzyloxy]-4-phenyl-5,5-dimethyl-1,3,2-dioxaphosphorinane 2-sulfide, C22H29NO8P2S, was determined by single crystal X-ray diffraction. It crystallizes in the monoclinic system, space group P21/c, with Mr = 529.49, a = 9.888(2), b = 20.831(4), c = 12.797(3) {\AA}, β = 94.42(3)°, V = 2628(1) {\AA}3, Z = 4, Dr = 1.338 g/cm3, λ = 0.71073 {\AA}, μ = 0.2796 mm-1 and F(000) = 556. The structure was solved by direct methods. The final R factor is 0.052 and Rw is 0.057 for 1793 unique observed reflections [I≥3σ(I)]. A cis-configuration and a preferred chair conformation for the molecule have been established by X-ray diffraction analysis. The results presented also give a good explanation to the correlation between the configurational assignments and the regularity in the chemical shifts of C4-H and 31P NMR.",
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T1 - Crystal Structure of cis-2-[(P, P-Diethoxy) phosphono(m-nitro)benzyloxy]-4-phenyl-5,5-dimethyl-1,3,2-dioxaphosphorinane 2-sulfide

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AU - Wang, Hong Gen

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N2 - The crystal structure of the title compound cis-2-[(P, P-Diethoxy) phosphono(m-nitro)benzyloxy]-4-phenyl-5,5-dimethyl-1,3,2-dioxaphosphorinane 2-sulfide, C22H29NO8P2S, was determined by single crystal X-ray diffraction. It crystallizes in the monoclinic system, space group P21/c, with Mr = 529.49, a = 9.888(2), b = 20.831(4), c = 12.797(3) Å, β = 94.42(3)°, V = 2628(1) Å3, Z = 4, Dr = 1.338 g/cm3, λ = 0.71073 Å, μ = 0.2796 mm-1 and F(000) = 556. The structure was solved by direct methods. The final R factor is 0.052 and Rw is 0.057 for 1793 unique observed reflections [I≥3σ(I)]. A cis-configuration and a preferred chair conformation for the molecule have been established by X-ray diffraction analysis. The results presented also give a good explanation to the correlation between the configurational assignments and the regularity in the chemical shifts of C4-H and 31P NMR.

AB - The crystal structure of the title compound cis-2-[(P, P-Diethoxy) phosphono(m-nitro)benzyloxy]-4-phenyl-5,5-dimethyl-1,3,2-dioxaphosphorinane 2-sulfide, C22H29NO8P2S, was determined by single crystal X-ray diffraction. It crystallizes in the monoclinic system, space group P21/c, with Mr = 529.49, a = 9.888(2), b = 20.831(4), c = 12.797(3) Å, β = 94.42(3)°, V = 2628(1) Å3, Z = 4, Dr = 1.338 g/cm3, λ = 0.71073 Å, μ = 0.2796 mm-1 and F(000) = 556. The structure was solved by direct methods. The final R factor is 0.052 and Rw is 0.057 for 1793 unique observed reflections [I≥3σ(I)]. A cis-configuration and a preferred chair conformation for the molecule have been established by X-ray diffraction analysis. The results presented also give a good explanation to the correlation between the configurational assignments and the regularity in the chemical shifts of C4-H and 31P NMR.

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