Abstract
The X-ray crystal structure ofd-β,β-dimethylcysteic acid, C5H11NO5S, has been determined. The compound is monoclinic, space groupP214 (No. 4), with cell dimensionsa=8.133(1),b=8.094(1),c=6.3138(7) Å,β=96.36(1)° andZ=2. The structure was solved by Patterson and electron density difference methods and refined toR=0.025,R w=0.022 for 1081 reflections. Bond lengths and angles do not differ from those in similar structures. The crystal is held together by intermolecular hydrogen bonds. The vibrational spectra have been recorded and assigned and the1 H and13C NMR spectra were measured.
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References
Baum, J. (1979)Scand. J. Rheumatal. (Suppl.) 28, 65–70.
Brown, I. D. (1981)Structure and Bonding in Crystals, Vol. II, (Academic Press, New York), Chapter 14.
Brown, I. D., and Shannon, R. D. (1973)Acta Cryst. A 29, 266–282.
Clarke, G. R., and Steward, E. G. (1977)J. Cryst. Mol. Struct. 7, 41–48.
Colthup, Norman B., Daly, Lawrence H., and Wiberley, Stephen E. (1964)Introduction to Infrared and Raman Spectroscopy (Academic Press, New York).
Crawhall, J. C., Scowen, E. F., and Watts, R. W. E. (1963).Br. Med. J. 1, 585–590.
Cromer, D. T. (1974)International Tables for X-ray Crystallography Vol. IV, J. A. Ibers and W. C. Hamilton, eds. (Kynoch press, Birmingham, England), Table 2.3.1, pp. 149–150.
Cromer, D. T., and Waber, J. T. (1974)International Tables for X-ray Crystallography. Vol. IV, J. A. Ibers and W. C. Hamilton, eds. (Kynoch Press, Birmingham, England). Table 2.2B, pp. 99–101.
Herzberg, Gerhard (1962)Molecular Spectra and Molecular Structure. II Infrared and Raman Spectra of Polyatomic Molecules (Van. Nostrand, Princeton, New Jersey).
Howard-Lock, H. E., Lock, C. J. L., and Smalley, P. S. (1983a)J. Cryst. Spectrosc. Res. 13, 333–353.
Howard-Lock, H. E., Lock, C. J. L., and Smalley, P. S. (1983b) Unpublished work.
Hughes, R. P., Krishnamachari, N., Lock, C. J. L., Powell, J., and Turner, G. (1977)Inorg. Chem. 16, 314–319.
Johnson, C. K. (1976) ortep II, Report ORNL-5138, Oak Ridge National Laboratory, Tennessee.
Kean, W. F., Lock, C. J. L., Howard-Lock, H. E., and Buchanan, W. W. (1982)Arthritis Rheum. 25, 917–22.
Konishi, H., Ashida, T., and Kakudo, M. (1968)Bull. Chem. Soc. Jpn. 41, 2305–2311.
Kucharczyk, N., and Shahinian, S. (1981)J. Rheum. 8, Suppl. 7, 28–34.
Lippert, B., Lock, C. J. L., Rosenberg, B., and Zvagulis, M. (1977)Inorg. Chem. 16, 1525–1529.
Makisara, P., Nissila, M., and Kajander, A., (1978)Scand. J. Rheumatol. 7, 166–170.
Mewa, A., Howard-Lock, H. E., Kean, W. F., Lock, C. J. L., and Smalley, P. S. (1983) Submitted toSeminars in Rheumatology.
Nakamoto, Kazuo (1978)Infrared and Raman Spectra of Inorganic and Coordination Compounds, 3rd edn. (Wiley, New York).
Okaya, Y. (1966)Acta. Cryst. 21, 726–735.
Pippy, M. E., and Ahmed, F. R. (1978)Nrc-22, Mean Plane and Torsion Angles. National Research Council of Canada, Ottawa, Canada.
Sheldrick, G. M. (1976)Shelx, Program for Crystal Structure Determination. Cambridge University, England.
Stewart, J. M. (1976) TheXray 76 System, Tech. Rep. TR-446. Computer Science Center, University of Maryland, College Park, Maryland.
Stothers, J. B. (1972)Carbon-13 N M R Spectroscopy, Academic Press, Inc., New York. Chapter 4.
Walshe, J. M. (1956)Am. J. Med. 2, 487–495.
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Calvo, A., Faggiani, R., Harvey, D.A. et al. D-β,β-dimethylcysteic acid, its preparation, structure, and spectroscopic properties. Journal of Crystallographic and Spectroscopic Research 14, 59–70 (1984). https://doi.org/10.1007/BF01161423
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DOI: https://doi.org/10.1007/BF01161423