Single crystal X-ray structure data of 6-methoxy-dihydrosanguinarine

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., 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: The crystal structure of 6-methoxy-dihydrosanguinarine has been assigned CCDC no. 929726 (DOI: 10.5517/ccdc.csd.cc106g5v). Molecular formula: C21 H17NO5, Mr 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, Dx=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.

    Data Record Details
    Data record related to this publication Single crystal X-ray structure data of 6-methoxy-dihydrosanguinarine
    Data Publication title 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., 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: The crystal structure of 6-methoxy-dihydrosanguinarine has been assigned CCDC no. 929726 (DOI: 10.5517/ccdc.csd.cc106g5v). Molecular formula: C21 H17NO5, Mr 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, Dx=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.

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  • Keywords
    • crystal structure
    • 6-methoxy-dihydrosanguinarine
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    Tropical Health, Medicine and Biosecurity
    FoR Codes (*)
    • 030401 - Biologically Active Molecules
    SEO Codes
    • 970103 - Expanding Knowledge in the Chemical Sciences
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  • Start Date 2013/02/18
  • End Date 2013/02/18
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    • Meconopsis simplicifolia (D. Don) Walpers was collected from Bhutan
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    URL http://doi.org/10.5517/ccdc.csd.cc106g5v
    Physical Location Cambridge Crystallographic Data Centre (CCDC) 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 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, Paul A. Keller, Stephen G. Pyne, Wilford Lie, Anthony C. Willis, Roonglawan Rattanajak, Sumalee Kamchonwongpaisan, Journal of Ethnopharmacology, 2013, 150, 953-959.
    • URL http://dx.doi.org/10.1016/j.jep.2013.09.052
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    Citation Wangchuk, Phurpa (2020): Single crystal X-ray structure data of 6-methoxy-dihydrosanguinarine. James Cook University.