Single crystal X-ray structure data of 6-methoxy-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 929726: Experimental Crystal Structure Determination, 2017, DOI: 10.5517/ccdc.csd.cc106g5v

Method: 6-methoxy-dihydrosanguinarine was isolated from Meconopsis simplicifolia. Its crystals were 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 crystal structure of 6-methoxy-dihydrosanguinarine has been assigned CCDC no. 929726 (DOI: 10.5517/ccdc.csd.cc106g5v). Molecular formula: C₂₁ H₁₇NO₅, M_r 363.37, T=200 K, monoclinic, P2₁/n, a=12.3894 (3) Å, b=7.7519 (1) Å, c=18.2571 (4) Å, β=103.7510 (11)°, V=1703.18 (6) Å3, Z=4, F(0 0 0)=760, D_x=1.417 g/cm³, μ=0.10 mm⁻¹, specimen=0.59×0.22×0.10 mm (pale brown plate). The 35,751 reflections were measured to 2θmax=55° and merged to 3876 unique data. Final R=0.040 [for 2968 reflections with F2>2σ(F2)], wR=0.103 (all data), S=0.98.