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

  • Qing Wang (a1), Xiaolin Chen (a1) and Zili Suo (a2)


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.


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