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The X-ray crystal structure of compound I showed that the intramolecular C(4)-H⋯-O hydrogen bonded distance was 2.34.
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27144456482
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note
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- was computationally optimized using LDA-DFT methods as implemented in the DMo13 package. The basis set chosen is the double numerical plus d-function (DND). The local functional for the exchange correlation potential is the Perden-Wang LDA functional (PWC).
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