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X-ray powder diffraction data for (S)-methyl-2-hexanamido-3-(4-hydroxyphenyl)propanoate, C16H23NO4

Published online by Cambridge University Press:  22 October 2018

Qing Wang Open the ORCID record for Qing Wang [Opens in a new window] ,
Xiaolin Chen  and
Zili Suo
Qing Wang*
Affiliation:
School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou 225002, China
Xiaolin Chen
Affiliation:
School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou 225002, China
Zili Suo
Affiliation:
School of Chemical Engineering, Sichuan University, Chengdu 610065, Sichuan, China
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected], [email protected].
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Abstract

X-ray powder diffraction data for (S)-methyl-2-hexanamido-3-(4-hydroxyphenyl)propanoate, C16H23NO4, are reported [a = 17.795(4) Å, b = 15.101(1) Å, c = 12.746(3) Å, unit-cell volume V = 3425.51 Å3, Z = 8, and space group P212121]. All measured lines were indexed and are consistent with the P212121 space group. No detectable impurities were observed. The single crystallographic data of the compound are also reported [a = 12.5998(3) Å, b = 17.6856(5) Å, c = 14.6711(5) Å, unit-cell volume V = 3269.25(16) Å3, Z = 8, and space group P212121]. Because of the single-crystal diffraction data were measured at low temperature (110 K), the cell parameters, volume, and calculated density of single-crystal experiment have slight differences with powder diffraction results.

Keywords

tyrosine derivativeX-ray powder diffractioncrystal structure
Type
New Diffraction Data
Information
Powder Diffraction , Volume 33 , Issue 4 , December 2018 , pp. 306 - 309
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Copyright
Copyright © International Centre for Diffraction Data 2018 

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References

Azzam, R. A., Elgemeie, G. H., Elsayed, R. E., and Jones, P. G. (2017). “Crystal structure of N-[6-amino-5-(benzo[d]thiazol-2-yl)-3-cyano-4-methylsulfanyl-2-oxo −1,2-dihydropyridin-1-yl]-4-methylbenzenesulfonamide dimethylformamide monosolvate,” Acta Crystallogr. E 73(Pt 12), 1820–1822.Google Scholar
Boultif, A. and Louër, D. (1991). “Indexing of powder diffraction patterns for low-symmetry lattices by the successive dichotomy method,” J. Appl. Crystallogr. 24, 987–993.Google Scholar
Commo, S., Sextius, P., and Marat, X. (2014). “Cosmetic compositions comprising peptides and xanthines and a tyrosine derivative for coloring and/or pigmenting keratin materials,” WO Pat., 2014177406.Google Scholar
de Wolff, P. M. (1968). “A simplified criterion for the reliability of a powder pattern,” J. Appl. Crystallogr. 1, 108–113.Google Scholar
Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K., and Puschmann, H. (2009). “OLEX2: a complete structure solution, refinement and analysis program,” J. Appl. Crystallogr. 42, 339–341.Google Scholar
Jeong, S. K., Kim, Y. I., Shin, K. O., Kim, B. W., Lee, S. H., Jeon, J. E., Kim, H. J., Lee, Y. M., Mauro, T. M., Uchida, Y., and Park, K. (2015). “Sphingosine kinase 1 activation enhances epidermal innate immunity through sphingosine-1- phosphate stimulation of cathelicidin production,” J. Dermatol. Sci. 79(3), 229–234.Google Scholar
Park, B. D., Bae, J. H., Jeong, S. K., and Gwak, H. S. (2012). “Tyrosine derivative for accelerating secretion of human-derived anti-microbial peptide and method for the preparation thereof,” WO Pat., 2012026639.Google Scholar
Park, H., Kim, J., Kwon, E., and Kim, T. H. (2017). “Crystal structure of fipronil,” Acta Crystallogr. E, 73(Pt 10), 1472–1474.Google Scholar
Pawley, G. S. (1981). “Unit-cell refinement from powder diffraction scans,” J. Appl. Crystallogr. 14(6), 357–361.Google Scholar
Sheldrick, G. M. (2008). “Foundations of crystallography,” Acta Crystallogr. A 64, 112–122.Google Scholar
Smith, G. S. and Snyder, R. L. (1979). “FN: a criterion for rating powder diffraction patterns and evaluating the reliability of powder indexing,” J. Appl. Crystallogr. 12, 60–65.Google Scholar
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