Single crystal X-ray structure data of dihydrosanguinarine

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Authorship and data citation: Phurpa Wangchuk, Paul A. Keller, Stephen G. Pyne, Wilford Lie, Anthony C. Willis, Roonglawan Rattanajak, Sumalee Kamchonwongpaisan CCDC 929725: Experimental Crystal Structure Determination, 2017, DOI: 10.5517/ccdc.csd.cc106g4t

Method: Dihydrosanguinarine was isolated from Meconopsis simplicifolia. Its crystals were grown using chloroform/methanol and its single crystal X-ray crystallographic structure was presented here. 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 structure: The crystal structure of dihydrosanguinarine has been assigned CCDC no. 929725  (DOI: 10.5517/ccdc.csd.cc106g4t). Molecular formula: C₂₀H₁₅NO₄, M_r 333.34, T=200 K, triclinic, Pī, a=9.3269 (2) Å, b=10.2708 (2) Å, c=17.5397 (3) Å, α=103.6455 (9)°, β=100.3950 (12)°, γ=103.6436 (12)°, V=1536.33 (5) Å3, Z=4, F(0 0 0)=696, D_x=1.441 g/cm³, μ=0.10 mm⁻¹, specimen=0.47×0.34×0.26 mm (colorless block). 40,000 reflections were measured to 2θmax=60° and merged to 8969 unique data. Final R=0.066 [for 7763 reflections with F²>2σ(F²)], wR=0.194 (all data), S=1.02.