Computational protocol: Crystal structure of [(2R,3R,4S)-3,4-bis(acet­yloxy)-5-iodo-3,4-di­hydro-2H-pyran-2-yl]methyl acetate

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Protocol publication

[…] Data collection: APEX2 (Bruker, 2009); cell refinement: SAINT (Bruker, 2009); data reduction: SAINT; program(s) used to solve structure: SIR (Burla et al., 2014; program(s) used to refine structure: SHELXL2014 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2006); software used to prepare material for publication: MarvinSketch (ChemAxon, 2010) and publCIF (Westrip, 2010). […]

Pipeline specifications

Software tools SHELX, Marvin
Applications Drug design, Protein structure analysis