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X-ray powder diffraction data for the N-acylamino acids: ortho, meta, and para-methyl hippuric acids

Published online by Cambridge University Press:  13 June 2016

Gerzon E. Delgado ,
Marilia Guillén ,
Jeans W. Ramírez ,
Asiloé J. Mora ,
Jines E. Contreras  and
Cecilia Chacón
Gerzon E. Delgado*
Affiliation:
Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida 5101, Venezuela
Marilia Guillén
Affiliation:
Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida 5101, Venezuela
Jeans W. Ramírez
Affiliation:
Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida 5101, Venezuela
Asiloé J. Mora
Affiliation:
Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida 5101, Venezuela
Jines E. Contreras
Affiliation:
Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida 5101, Venezuela
Cecilia Chacón
Affiliation:
Centro de Investigación en Ciencia Aplicada y Tecnología Avanzada-Instituto Politécnico Nacional, México D.F. 11500, México
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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Abstract

N-acylamino acid isomers: ortho, meta, and para-methylhippuric acids, are specific xylene metabolites. Here, we report X-ray powder diffraction data, unit-cell parameters, and space groups for the three isomer (C10H11NO3), [ortho-methylhippuric acid 2 mHA, monoclinic P21/n cell, a = 8.522(1), b = 10.443(1), c = 10.734(1) Å, β = 92.43(1)°, V = 954.5(1) Å3; meta-methylhippuric acid 3 mHA, monoclinic C2/c cell a = 20.0951(2), b = 10.485(1), c = 10.074(2) Å, β = 119.08(1)°, V = 1933.9(1) Å3; para-methylhippuric acid 4 mHA, orthorhombic P212121 cell, a = 5.1794(7), b = 8.279(1), c = 22.276(2) Å, V = 955.2(2) Å3], space group. In each case, all measured diffraction peaks were indexed and are consistent with the corresponding space group.

Keywords

X-ray powder diffraction dataN-acylamino acidshippuric acid derivativesBTX metabolites
Type
New Diffraction Data
Information
Powder Diffraction , Volume 31 , Issue 3 , September 2016 , pp. 242 - 247
Copyright
Copyright © International Centre for Diffraction Data 2016 

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References

Allen, F. H. (2002). “The Cambridge Structral Database: aquarter of a million crystal structures and rising,” Acta Crystallogr. B: Struct. Sci. 58, 380–388.CrossRefGoogle Scholar
Antunes, M. V., Niederauer, C. G., and Linden, R. (2013). “Development, validation and clinical evaluation of a dried urine spot method for determination of hippuric acid and creatinine,” Clin. Biochem. 46, 1276–1280.CrossRefGoogle ScholarPubMed
Bilban, M. (2004). “Mutagenic testing of workers exposed to toluene-diisocyanates during plastics production process,” Am. J. Ind. Med. 45, 468–474.Google Scholar
Boultif, A. and Louër, D. (2004). “Powder pattern indexing with the dichotomy method,” J. Appl. Crystallogr. 37, 724–731.Google Scholar
Celik, A. and Akbas, E. (2005). “Evaluation of sister chromatid exchange and chromosomal aberration frequencies in peripheral blood lymphocytes of gasoline station attendants,” Ecotox. Environ. Safe. 60, 106–112.Google Scholar
de Wolff, P. M. (1968). “A simplified criterion for the reliability of a powder pattern indexing,” J. Appl. Crystallogr. 1, 108–113.Google Scholar
ICDD (2011). PDF-2 2011 (Database), edited by Dr. Soorya Kabekkodu, International Centre for Diffraction Data, Newtown Square, PA, USA.Google Scholar
Mighell, A. D., Hubbard, C. R., and Stalick, J. K. (1981). NBS'AIDS80: a Fortran program for crystallographic data evaluation. National Bureau of Standards (USA), Technical Note 1141.Google Scholar
Smith, G. S. and Snyder, R. L. (1979). “FN: A criterion for rating powder diffraction patterns and evaluating the reliability of powder-pattern indexing,” J. Appl. Crystallogr. 12, 60–65.Google Scholar
Sperlingová, I., Dabrowská, L., Stránsky, V., Kucera, J., and Tichy, M. (2007). “Human urine certified reference material CZ 6010: creatinine and toluene metabolites (hippuric acid and o-cresol) and a benzene metabolite (phenol),” Anal. Bioanal. Chem. 387, 2419–2424.Google Scholar
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