Molecular and crystal structure of cellulose acetate dipropanoate (CADP, 6-O-acetyl-2,3-di-O-propanoyl cellulose) |
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Authors: | T. Iwata K. Okamura J. Azuma F. Tanaka |
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Affiliation: | (1) Department of Wood Science and Technology, Faculty of Agriculture, Kyoto University, Sakyo-ku, 606-01 Kyoto, Japan;(2) Wood Research Institute, Kyoto University, Uji-shi, 611 Kyoto, Japan;(3) Present address: Polymer Chemistry Laboratory, The Institute of Physical and Chemical Research (RIKEN), Wako, 351-01 Saitama, Japan;(4) Present address: Kyoto Bunka College, Kameoka-shi, 621 Kyoto, Japan |
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Abstract: | The molecular and crystal structure of cellulose acetate dipropanoate (CADP, 6-O-acetyl-2,3-diO-propanoyl cellulose) has been determined by using a constrained linked-atom least-squares refinement method, combined with X-ray and electron diffractograms and stereochemical refinement. The diffraction analysis indicated that CADP crystallized in a P21 monoclinic space group with unit cell parameters:a=1.088 nm,b(unique axis)=1.593 nm,c(fibre axis)=1.509 nm and=94.1°. The best model derived from combining the stereochemical refinement with the diffraction intensities gave R=0.217 (R=0.195) for the three-dimensional information from the X-ray fibre diagram and R=0.198 for the base plane data resulting from electron diffraction analysis. In the model, the crystal structure of CADP consisted of a system of right-handed threefold helices packed in an antiparallel fashion, with two molecules passing through the unit cell. |
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Keywords: | regio-selectively substituted cellulose hetero-esters X-ray fibre diagram electron diffraction diagrams conformational analysis packing analysis |
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