Structure of the hydrogen bromide adduct of spicatine, a sesquiterpenoid lactone

Karlsson, Bengt; Pilotti, A.-M.; Soderholm, A.

doi:10.1107/s0567740879003198

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Cited by 7 publications

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References 8 publications

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“…The bond angle O1-C4-C2 [101.6 (1) ] is smaller while C3-C4-C1 [112.4 (1) ] is larger than the tetrahedral value. The C4-O1-C5 angle is 121.2 (1) and it deviates from the usual value of 116.0 observed in ester groups (Karlsson et al, 1979). These deviations are mainly due to the non-bonded repulsion between O2 and two of the methyl groups (C1 and C3) in the Boc moiety (Marsh et al, 1977).…”

Section: Commentmentioning

confidence: 68%

tert-Butyl 4,4-dimethyl-5-oxo-1,3-oxazolidine-3-carboxylate

et al. 2005

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Section: Commentmentioning

confidence: 68%

tert-Butyl 4,4-dimethyl-5-oxo-1,3-oxazolidine-3-carboxylate

et al. 2005

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Crystal Structure of t-boc-O-benzyl-L-tyrosyl-D-alanyl-L-(O-benzyl)-glutamate : monohydrate

Subramanian

Govindasamy

Renganayaki

2000

Cryst. Res. Technol.

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Non‐empirical calculations of NMR indirect carbon–carbon coupling constants. Part 8—Monocycloalkanes

Sauer

Krivdin

2004

Magnetic Reson in Chemistry

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Carbon-carbon and carbon-hydrogen spin-spin coupling constants were calculated in the series of the first six monocycloalkanes using SOPPA and SOPPA(CCSD) methods, and very good agreement with the available experimental data was achieved, with the latter method showing slightly better results in most cases, at least in those involving calculations of J(C,C). Benchmark calculations of all possible 21 coupling constants J(C,C), J(C,H) and J(H,H) in chair cyclohexane revealed the importance of using the appropriate level of theory and adequate quality of the basis sets. Many unknown couplings in this series were predicted with high confidence and several interesting structural trends (hybridization effects, multipath coupling transmission mechanisms, hyperconjugative interactions) were elucidated and are discussed based on the present calculations of spin-spin couplings.

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Structure of the hydrogen bromide adduct of spicatine, a sesquiterpenoid lactone

Cited by 7 publications

References 8 publications

tert-Butyl 4,4-dimethyl-5-oxo-1,3-oxazolidine-3-carboxylate

tert-Butyl 4,4-dimethyl-5-oxo-1,3-oxazolidine-3-carboxylate

Crystal Structure of t-boc-O-benzyl-L-tyrosyl-D-alanyl-L-(O-benzyl)-glutamate : monohydrate

Non‐empirical calculations of NMR indirect carbon–carbon coupling constants. Part 8—Monocycloalkanes

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