Research Data

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

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General
Title
Single crystal X-ray structure data of 6-methoxy-dihydrosanguinarine
Type
Dataset
Date Record Created
2020-02-06
Date Record Modified
2020-02-20
Language
English
Coverage
Date Coverage
2013-02-18 to 2013-02-18
Time Period
(no information)
Geospatial Location
  • Meconopsis simplicifolia (D. Don) Walpers was collected from Bhutan
Description
Descriptions
  1. Type: full

    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.

Related Publications
  1. Phurpa Wangchuk, Paul A. Keller, Stephen G. Pyne, Wilford Lie, Anthony C. Willis, Roonglawan Rattanajak, Sumalee Kamchonwongpaisan, Journal of Ethnopharmacology, 2013, 150, 953-959.
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People
Creators
  1. Associated with: Dr Phurpa Wangchuk , phurpa.wangchuk@jcu.edu.au , Australian Institute of Tropical Health & Medicine, Centre for Biodiscovery and Molecular Development of Therapeutics
Primary Contact
Dr Phurpa Wangchuk, phurpa.wangchuk@jcu.edu.au
Supervisors
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Collaborators
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Subject
Fields of Research
  1. 030401 - Biologically Active Molecules (030401)
Socio-Economic Objective
  1. 970103 - Expanding Knowledge in the Chemical Sciences (970103)
Keywords
  1. crystal structure
  2. 6-methoxy-dihydrosanguinarine
Research Activity
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Research Themes
Tropical Health, Medicine and Biosecurity
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License - Other
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Data
Data Location
Online Locations
  1. http://doi.org/10.5517/ccdc.csd.cc106g5v
Stored At
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.
Citation
Cite:
Wangchuk, P. (2020): Crystal data for compound 6-methoxy-dihydrosanguinarine. James Cook University. (dataset). d1f8875cb470add03ab60e6daec9f32c