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Single crystal X-ray structure data of atisinium chloride

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General
Title
Single crystal X-ray structure data of atisinium chloride
Type
Dataset
Date Record Created
2020-02-21
Date Record Modified
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Language
English
Coverage
Date Coverage
2010 to 2010
Time Period
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Geospatial Location
  • Aconitum orochryseum was collected from Bhutan
Description
Descriptions
  1. Type: full

    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.

Related Publications
  1. Phurpa Wangchuk, John B.Bremner, Samten, Brian W.Skelton, Allan H.White, Roonglawan Rattanajak, Sumalee Kamchonwongpaisan. Journal of Ethnopharmacology, 2010, 130(3), 559-563.
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People
Creators
  1. Enriched by: 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. atisinium chloride
Research Activity
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Research Themes
Tropical Health, Medicine and Biosecurity
Rights
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Access Rights/Conditions
Open access. If the data is not feely accessible via the link provided, please contact the nominated data manager or researchdata@jcu.edu.au for assistance.
Type
open
Rights
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Data
Data Location
Online Locations
  1. https://doi.org/10.5517/ccdc.csd.cct8w31
Stored At
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.
Citation
Cite:
Wangchuk, P. (2020): Single crystal X-ray structure data of atisinium chloride. James Cook University. (dataset). c440937f72e9d06c6959663abd0decdd