Feasibility of chiral discrimination using X-ray anomalous scattering
Corresponding Author
Dr. Jacek Grochowski
Regional Laboratory of Physicochemical Analysis and Structural Research, Jagiellonian University, Cracow, Poland
Regional Laboratory of Physicochemical Analysis and Structural Research, Jagiellonian University, Ingardena 3, PL-30–060 Cracow, PolandSearch for more papers by this authorPawel Serda
Regional Laboratory of Physicochemical Analysis and Structural Research, Jagiellonian University, Cracow, Poland
Search for more papers by this authorCorresponding Author
Dr. Jacek Grochowski
Regional Laboratory of Physicochemical Analysis and Structural Research, Jagiellonian University, Cracow, Poland
Regional Laboratory of Physicochemical Analysis and Structural Research, Jagiellonian University, Ingardena 3, PL-30–060 Cracow, PolandSearch for more papers by this authorPawel Serda
Regional Laboratory of Physicochemical Analysis and Structural Research, Jagiellonian University, Cracow, Poland
Search for more papers by this authorAbstract
The paper discusses several feasibility prediction criteria with particular emphasis on light atom molecules. For several examples of refined absolute structures, feasibility predictions are calculated and compared with a posteriori calculated values of the Bijvoet ratio. An extension of the Pathasarathy table of the expected value of the Bijvoet ratio is given for parameter ranges corresponding to light anomalous scatters. Practical conclusions are drawn for absolute structure determination of compounds containing oxygen or nitrogen as anomalous scatterers. © 1993 Wiley-Liss, Inc.
Literature Cited
- 1 Coster, D., Knol, K.S., Prins, J.A. Untearschiede in der Intensitaet der Roentgenstrahlen-reflexion an den beiden 111-Flaechen der Zinkblende. Z. Physik. 63: 345–369, 1930.
- 2 Bijvoet, J.M., Peerdeman, A.F., van Bommel, A.J. Determination of the absolute configuration of D(+) Na-Rb-tartrate. Nature 168: 271–280, 1951.
- 3 International Tables for X-ray Crystallography, Vol. IV. Birmingham, England: Kynoch Press for The International Union of Crystallography, 1974: 70–151.
- 4 H.L. Anderson (ed.). A Physicist's Desk Reference. New York: American Institute of Physics, 145, 1983.
- 5 Templeton, D.H., Templeton, L.K. FPRIME program to interpolate cross sections and compute anomalous scattering factors (private communication).
- 6 Zachariasen, W.H. Dispersion in Quartz, Acta Crystallogr. 18: 714–716, 1965.
- 7 Hendrickson, W.A. Determination of macromolecular structures from anomalous diffraction of synchrotron radiation. Science 254: 51–55, 1991.
- 8 Engel, D.W. The determination of absolute configuration and of values for light-atom structures. Acta Crystallogr B 28: 1496–1509, 1972.
- 9 Vos, A. In: Anomalous Scattering. S. Ramaseshan, S.C. Abrahams, eds. Copenhagen: Munksgaard, 1975: 307–322.
- 10 Parthasarathy, S. Expectation value of the Bijvoet ratio. Acta Crystallogr. 22: 98–103, 1967.
- 11 Czarnecki, R., Czerwiñska, K., Grochowska, K., Grochowski, J., Librowski, T., Serda, P. Molecular structure and antiaggregating activity of [-]-4-[2-hydroxy-3-(N-isopropyl amino)-propoxyimino]-cis-carane, a potent local anesthetic. Arzneimittelforschung 42(II): 1279–1283, 1992.
- 12 Rys, B., Szneler, E., Grochowski, J., Serda, P., Duddeck, H. Conformational analysis of benzoannulated nine-membered rings, Part 2. J. Mol. Struct. 271: 301–309, 1992.
- 13 Ciechanowicz-Rutkowska, M., Grochowski, J., Levai, A., Puzicha, G., Serda, P., Snatzke, G. Oxazepines and thiazepines. XX [1]: CD-spectra of optically active 2-phenyl-2,3-dihydro-1,5 benzothiazepin-4(5H)-ones and related 3-phenylthio-3-phenyl-priopionic acid derivatives and the x-ray study of one phenylethylamide. Monatschefte Chemie 120: 981–990, 1989.
- 14 Grochowski, J., Rutkowska, M., Rys, B., Serda, P., Snatzke, G. Conformation in the solid state and in solution of 3,3′(4H,4′H)-spirobi[2H-1,5-benzodiexepin]. Chem. Ber. 125: 1837–1841, 1992.
- 15 Grochowski, J., Serda, P. Resonant scattering of light atoms—measuring methods and applications. Acta Phys. Polon. A82: 147–156, 1992.
- 16 Hynes, R.C., Le Page, Y. Sucrose, a convenient test crystal for absolute structures. J. Appl. Crystallogr. 24: 352–354, 1991.
- 17 Hope, H., de la Camp, U. Anomalous scattering of oxygen: measurements on (+)-tartaric acid. Acta Crystallogr. A 28: 201–207, 1972.
- 18 Karlsson, R. Measurements of Bijvoet differences. Structure and absolute configuration of africanol, a sesquiterpene. Acta Crystallogr. B 32: 2609–2614, 1976.
- 19 Dawson, B. A general structure factor formalism for interpreting accurate X-ray and neutron diffraction data, Proc. R Soc. Lond. A298: 255–263, 1967.
- 20 Chandrasekaran, K.S. Possibility of Bijvoet differences in the non-centrosymetric structures of the elements. Acta Crystallogr. A 24: 248–249, 1968.
- 21 Saravanan, R., Mohanlal, S.K., Chandrasekaran, K.S. Anharmonic temperature factors, anomalous dispersion effects and bonding charges in galium arsenide. Acta Crystallogr. A 48: 4–9, 1992.
- 22 Eichhorn, K., Kirfel, A., Grochowski, J., Serda, P. Accurate structure analysis with synchrotron radiation. An application to borazone, cubic BN. Acta Crystallogr. B 47: 843–848, 1991.
