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David J. Watkin
Researcher at University of Oxford
Publications - 290
Citations - 6293
David J. Watkin is an academic researcher from University of Oxford. The author has contributed to research in topics: Crystal structure & Absolute configuration. The author has an hindex of 30, co-authored 290 publications receiving 6032 citations. Previous affiliations of David J. Watkin include Royal Botanic Gardens & Heriot-Watt University.
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CRYSTALS version 12: software for guided crystal structure analysis
TL;DR: CRYSTALS as mentioned in this paper contains a modern crystallographic human-interface design, and novel strategies incorporating chemical knowledge and sensible crystallographic guidance into crystal structure analysis software, which can still only be achieved under very favourable conditions.
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CRYSTALS enhancements: dealing with hydrogen atoms in refinement
TL;DR: In this paper, the authors discuss the reasons why the H atoms should be included in the refinement and some of the consequences of mistreatment, along with selected real examples demonstrating some features for hydrogen treatment that can be found in the software suite CRYSTALS.
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The derivation of non-merohedral twin laws during refinement by analysis of poorly fitting intensity data and the refinement of non-merohedrally twinned crystal structures in the program CRYSTALS
TL;DR: In this article, a set of data with the largest values of (|Fo|2, 2] − |Fc|2) is identified and their indices transformed by rotations or roto-inversions about possible direct-and reciprocal-lattice directions.
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Isolation from and x-ray crystal structure of alexine, (1r,2r,3r,7s,8s)-3-hydroxymethyl-1,2,7-trihydroxypyrrolizidine [(2r,3r,4r,5s,6s)-2-hydroxymethyl-1-azabicyclo[3.3.0]octan-3,4,6-triol], a unique pyrrolizidine alkaloid
Robert J. Nash,Linda E. Fellows,Janet V. Dring,George W. J. Fleet,Andrew E. Derome,T.A Hamor,A.M. Scofield,David J. Watkin +7 more
TL;DR: The isolation from Alexa leiopetala and identification by X-ray crystal structure analysis of (1R,2R,3R,4R,5S,6S)-2-hydroxymethyl-1-azabicyclo[3.3.0]octan-3,4,6-triol], a unique pyrrolizidine alkaloid, is described in this paper.
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Practical applications of averages and differences of Friedel opposites
TL;DR: It is shown that plots of the observed and model difference intensities provide an objective method to evaluate the fit of the data to the model and to reveal insufficiencies in the intensity measurements.