Refinement of the crystal structure of malonic acid,C3H4O4 |
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Authors: | N R Jagannathan S S Rajan E Subramanian |
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Institution: | (1) Department of Crystallography and Biophysics, University of Madras, Guindy Campus, 600 025 Madras, India |
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Abstract: | A reinvestigation of the X-ray crystal structure of malonic acid (C3H4O4) has been made in the light of some observations arising from solid-state13C NMR studies on this compound. The unit cell parameters are:a=5.156(1),b=5.341(1),c=8.407(1) Å, =71.48o (2), =76.12o (2), =85.09o (2), space group
,Z=2. The structure was solved by direct methods and refined by full-matrix least-squares refinement to a finalR value of 0.038 for 711 unique reflections withl>3 . The packing of the molecules involves dimeric hydrogen bonded association of each carboxyl group with a centrosymmetrically related neighbor. The angles O–C–O (123.3o and 124.8o, respectively) for the two carboxyl groups agree qualitatively with the values predicted from a linear relationship relating the observed 22 component of the Carbon-13 NMR chemical shielding tensor for the carboxyl carbon atom to the bond angle O–C–O at the carbon atom.Contribution No. 825. |
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