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ÎÊÌâÊÇ£º>For 1 obtained in ethyl acetate (CCDC 862803) it is unclear what the solvent molecules in the crystal structure should be.  The crystallisation solvent used suggests there should be ethyl acetate but the CIF and the formula in the paper suggests that there are methyl acetate and water molecules and this discrepancy does not appear to have been mentioned. A moiety formula and a description of the disorder in the CIF or supp information would be useful and the disordered solvent molecules should be re-evaluated to check they have been modelled correctly. The formula given in the CIF is 1/2 that of the published formula and the Z value and formula should therefore be changed accordingly so both values match.
>
>For 1 obtained in DMSO (CCDC 862806) the main molecule lies outside the unit cell so could be transformed so that the centre of gravity is close or within the unit cell bounds.
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  • ¸½¼þ 1 : DMSO-CCDC862806.zip
  • 2012-06-19 07:49:24, 4.21 M
  • ¸½¼þ 2 : EA-CCDC862803.zip
  • 2012-06-19 07:49:29, 2.25 M

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