Single crystal X-ray structure data of atisinium chloride

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., 1994Palatinus 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. 2θmax = 75°; N (full sphere, CCD data, 150 K) = 40377, N (unique) = 10230 (Rint = 0.051), No (I > 2σ(I)) = 8023. R1 = 0.057, ; S = 0.99. xabs −0.09(4). CCDC 753303.

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    Data record related to this publication Single crystal X-ray structure data of atisinium chloride
    Data Publication title 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., 1994Palatinus 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. 2θmax = 75°; N (full sphere, CCD data, 150 K) = 40377, N (unique) = 10230 (Rint = 0.051), No (I > 2σ(I)) = 8023. R1 = 0.057, ; S = 0.99. xabs −0.09(4). CCDC 753303.

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    • crystal structure
    • atisinium chloride
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    Tropical Health, Medicine and Biosecurity
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    • 030401 - Biologically Active Molecules
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    • 970103 - Expanding Knowledge in the Chemical Sciences
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    • Aconitum orochryseum was collected from Bhutan
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    URL https://doi.org/10.5517/ccdc.csd.cct8w31
    Physical Location Cambridge Crystallographic Data Centre (CCDC) Data citation: John B. Bremner, Brian W. Skelton, Allan H. White CCDC 753303: Experimental Crystal Structure Determination, 2017, DOI: 10.5517/ccdc.csd.cct8w31 More curated data including additional chemical, crystallographic and experimental details are available through WebCSD. WebCSD also enables you to perform more advanced searching and is available through a license to CSD-System.
    The Data Manager is: Phurpa Wangchuk
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      Name Phurpa Wangchuk, John B.Bremner, Samten, Brian W.Skelton, Allan H.White, Roonglawan Rattanajak, Sumalee Kamchonwongpaisan. Journal of Ethnopharmacology, 2010, 130(3), 559-563.
    • URL https://doi.org/10.1016/j.jep.2010.05.057
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    Citation Wangchuk, Phurpa (2020): Single crystal X-ray structure data of atisinium chloride. James Cook University.