Single crystal X-ray structure data of dubiamine

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Authorship and data citation: Phurpa Wangchuka, Paul A. Keller, Stephen G. Pyne, Anthony C. Willis, Sumalee Kamchonwongpaisan CCDC 872799: Experimental Crystal Structure Determination, 2017, DOI: 10.5517/ccdc.csd.ccy96t7.

Method: Dubiamine was isolated as a novel compound from Corydalis dubia. Crystals of dubiamine was grown using chloroform/methanol and its single crystal X-ray crystallographic structure was presented here for the first time. X-ray diffraction images were measured on a Nonius KappaCCD diffractometer (Mo Kα radiation, graphite monochromator, λ=0.71073 Å) and data extracted using the DENZO package (Otwinowski and Minor, 1997). Structure solution was by direct methods (SUPERFLIP, SIR92) (Altomare et al., 1994, Palatinus and Chapuis, 2007). The structures were refined using the CRYSTALS program package (Betteridge et al., 2003). Atomic coordinates, bond lengths and angles and displacement parameters have been deposited at the Cambridge Crystallographic Data Centre (CCDC)

Crystal data: The NMR structure of a novel compound - dubiamine was confirmed from the analysis of its single crystal X-ray crystallographic data, which was assigned CCDC no.872799. Molecular formula : C₁₈H₂₁NO₃), M_r 299.37. Monoclinic, P2₁/n, a=6.4140 (1) Å, b=13.0324 (3) Å, c=19.2120 (4) Å, β=98.8791 (11)°, V=1586.68 (6) Å3, Z=4, F (000)=640, D_x=1.253 Mg m⁻³, MoKα radiation, λ=0.71073 Å, cell parameters from 26826 reflections, θ=26–27.5°, μ=0.09 mm⁻¹, specimen=0.42×0.35×0.22 mm (colorless block). 46844 reflections were measured to 2θmax=55° and merged to 3625 unique reflections. Final R(3174 reflns with F²>2σ(F²))=0.037, wR (all data)=0.101, S=0.99.