The Crystal Structure of benzoyl – histidine monohydrate
| Autor: | A. Bozopoulos, Roland Fröhlich, C. A. Kavounis, R. K. Arni |
|---|---|
| Rok vydání: | 1994 |
| Předmět: | |
| Zdroj: | Zeitschrift für Kristallographie - Crystalline Materials. 209:816-817 |
| ISSN: | 2196-7105 2194-4946 |
| DOI: | 10.1524/zkri.1994.209.10.816 |
| Popis: | The crystal structure of benzoyl-histidine monohydrate (BYLH hereafter), C13H12N3O3 · H2O was determined from three dimensional data of 3012 independent reflections measured on a Enraf-Nonius (CAD4) single crystal diffractometer. The compound crystallizes in the orthorhombic space group P212121 with cell dimensions α = 7.102(1) Å, β = 13.783(3) Å, c = 14.160(4) Å, V = 1385.92 Å3, F.W. = 277.28, F(000) = 584 ϱ calc = 1.32 g cm−3 and Z = 4. The structure was solved with direct methods. All positional and anisotropic thermal parameters were refined by full-matrix least-squares calculations. The final reliability factor was R = 0.040, while the weighted one was Rw = 0.034. The H atoms found in the difference Fourier map were refined isotropically. The compound consists of a histidine molecule bound to a benzoyl group. There is also a cocrystallized water molecule stabilized through a hydrogen bridge. The 5-membered ring of the histidine has its tautomeric form, after the transfer of the H atom from the N δ to the N ε atom of the ring. There is an sp2 conformation around C6 while the conformation around C3 is that of sp3. The histidine ring forms with the benzene ring a dihedral angle of 109.8(1)°. All angle values and bond distances agree very well with the expected values in the literature. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|