Single crystal X-ray structure data of atisinium chloride

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Authorship and data citation: John B. Bremner, Brian W. Skelton, Allan H. White CCDC 753303: Experimental Crystal Structure Determination, 2017, DOI: 10.5517/ccdc.csd.cct8w31

Method: Atisinium chloride was isolated as a major compound from Aconitum orochryseum. Colourless needle-like crystals of atisinium chloride were grown using methanol/diethyl ether. Its single crystal X-ray crystallographic structure is 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 data: Structural confirmation and the absolute configuration for atisinium chloride was obtained by single crystal X-ray crystallographic analysis. Its crystal structure was assigned CCDC no. 753303 (C₂₂H₃₄NO₂)Cl, M = 380.0. Orthorhombic, space group P2₁2121, a = 7.6704(5), b = 14.2462(10), c = 17.9190(12) Å, V = 1958 Å3. Dc(Z = 4) = 1.289 g cm⁻³. μMo = 0.21 mm⁻¹; specimen = 0.37 × 0.17 × 0.12 mm; 'T' _min/max = 0.84. 2θ_max = 75°; N (full sphere, CCD data, 150 K) = 40377, N (unique) = 10230 (R_int = 0.051), No (I > 2σ(I)) = 8023. R1 = 0.057, ; S = 0.99. x_abs −0.09(4). CCDC 753303.