Research Data

Single crystal X-ray structure data of dubiamine

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General
Title
Single crystal X-ray structure data of dubiamine
Type
Dataset
Date Record Created
2020-02-21
Date Record Modified
(no information)
Language
English
Coverage
Date Coverage
2012 to 2012
Time Period
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Geospatial Location
  • Corydalis dubia was collected from Bhutan
Description
Descriptions
  1. Type: full

    Authorship and data citation: Phurpa Wangchuka, Paul A. Keller, Stephen G. Pyne, Anthony C. Willis, Sumalee Kamchonwongpaisan CCDC 872799: Experimental Crystal Structure Determination, 2017, DOI: 10.5517/ccdc.csd.ccy96t7.

    Method: Dubiamine was isolated as a novel compound from Corydalis dubia. Crystals of dubiamine was 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., 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: The NMR structure of a novel compound - dubiamine was confirmed from the analysis of its single crystal X-ray crystallographic data, which was assigned CCDC no.872799. Molecular formula : C18H21NO3), Mr 299.37. Monoclinic, P21/n, a=6.4140 (1) Å, b=13.0324 (3) Å, c=19.2120 (4) Å, β=98.8791 (11)°, V=1586.68 (6) Å3, Z=4, F (000)=640, Dx=1.253 Mg m−3, MoKα radiation, λ=0.71073 Å, cell parameters from 26826 reflections, θ=26–27.5°, μ=0.09 mm−1, specimen=0.42×0.35×0.22 mm (colorless block). 46844 reflections were measured to 2θmax=55° and merged to 3625 unique reflections. Final R(3174 reflns with F2>2σ(F2))=0.037, wR (all data)=0.101, S=0.99.

Related Publications
  1. Phurpa Wangchuka, Paul A. Keller, Stephen G. Pyne, Anthony C. Willis, Sumalee Kamchonwongpaisan, Journal of Ethnopharmacology, 2012, 143, 310-313.
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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. dubiamine
Research Activity
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Research Themes
Tropical Health, Medicine and Biosecurity
Rights
License
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License - Other
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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://dx.doi.org/10.5517/ccdc.csd.ccy96t7
Stored At
Cambridge Crystallographic Data Centre (CCDC) Data citation: Phurpa Wangchuka, Paul A. Keller, Stephen G. Pyne, Anthony C. Willis, Sumalee Kamchonwongpaisan CCDC 872799: Experimental Crystal Structure Determination, 2017, DOI: 10.5517/ccdc.csd.ccy96t7. 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 dubiamine. James Cook University. (dataset). 5422ecde2ab634898888cf2486220fc8