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The Crystal Structure of benzoyl – histidine monohydrate

Published/Copyright: July 28, 2010
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Zeitschrift für Kristallographie - Crystalline Materials
From the journal Zeitschrift für Kristallographie - Crystalline Materials Volume 209 Issue 10

Abstract

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 ϱcalc = 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 Nδ to the Nε 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.

Published Online: 2010-7-28
Published in Print: 1994-10-1

© 2015 Oldenbourg Wissenschaftsverlag GmbH, Rosenheimer Str. 145, 81671 München

Articles in the same Issue

  1. Microporous, noncentrosymmetric, octahedral/tetrahedral-framework phases: K2/3Li1/3Nb2PO8, K2/3Li1/3Ta2PO8 and K2/3Ag1/3Nb2PO8
  2. Proton disorder of water molecules in the structure of lithium hydrogen cis-4-cyclohexene-1,2-dicarboxylate dihydrate, LiHC8H8O4 · 2 H2O
  3. Crystal structures of tetrabutylbis[(2-(benzoylthio)acetato)]-distannoxane and tetrabutylbis[2-(2,4-dichloro-5-methylphenylthio)-acetato]distannoxane dimers
  4. Crystal structure of racemic trans-2-(4-methylphenyl)-cyclohexanol
  5. Crystal structure of 2-bromomethyl-1-(2′-methoxy-3,5-dimethyl)-naphthalene1
  6. Structures of the hydrogen (+)-tartrates of sodium, thallium(I) and silver(I)
  7. Crystal structures of N-aryl-N-pentopyranosylamines
  8. Crystal structure of 2-triphenylstannyl 1,2-benzisothiazol-3(2H)-one 1,1-dioxide-quinoline N-oxide (1/1) molecular complex
  9. The Crystal Structure of benzoyl – histidine monohydrate
  10. Crystal and molecular structure of tris (1,3-diphenylpropane-1,3-dionato)cobalt(III)
  11. Crystal and molecular structure of 3,5-dimethyl-N-nitroso-4-oximino-2,6-diphenyl piperidin-4-one(DMNOH)1
  12. Crystal structure of dicaesium tetrachlorothulate(II), Cs2TmCl4
  13. Crystal structure of bis(triphenylphosphine)iminium bis(l,3-dithiole-2-thione-4,5-dithiolato)aurate(III) dichloromethane hemisolvate, [N(P(C6H5)3)2]+[(C3S5)2Au]−· ½ CH2C12
  14. Crystal structure of 2-(1-carboxyphenyl)-N-methylammonium chloride hydrate, [o-HOOC(C6H4)NH2(CH3)]+Cl−·H2O
  15. Crystal structure of 2-(1-carboxyphenyl)-N-methylammonium chloride, [o-HOOC(C6H4)NH2(CH3)]+ Cl−
  16. Redetermination of the crystal structure of N-methylanthranilic acid, o-H3CNHC6H4CO2H
  17. Crystal structure of dimethylammonium bromide, (CH3)2NH2+Br−
  18. Crystal structure of (Z)-3-(4-benzyloxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propenoic acid, C24H22O6
  19. Crystal structure of 1,3-diisopropyl-4,5-dimethylimidazolium chloride tris(trichlormethane), C11H21CIN2 · 3CHCl3
  20. Crystal structure of μ2-(dicyclohexylphosphino)-μ2-[(bis(trimethylsilyl)methylene)phosphino]hexacarbonyl-diiron(Fe-Fe), ((H3C)3Si)2CP(C6H11)2PFe2(CO)6
  21. Crystal structure of tetracarbonyl(η2,1η4,1 -3-tert-butyl-1,1,5,5-tetrakis(trimethylsilyl)-2,3,4-triphosphapenta-1,4-diene) molybdenum(0), ((H9C4)((H3C)3Si)4(C2P3))Mo(CO)4
  22. Crystal structure of carbonyl(η1.2,2η4.5,2 -3-tert-butyl-1,1,5,5-tetrakis(trimethylsilyl)-2,3,4-triphosphapenta-1,4-diene)-nickel(0), ((H3C)3Si)4(C4H9)C2P3NiCO
  23. Crystal structure of μ2-(di-tert-butylphosphino)-μ2-[(dicarbonyl-η2-(bis(trimethylsilyl)methylene)phosphino)-nickel(0)]-tetracarbonyldinickel(Ni-Ni), (C4H9)2P[((CH3)3Si)2CPNi(CO)2](CO)4Ni2
  24. Crystal structure of dicarbonyl(cyclopentadienyl)-[2-tert-butyl-3-phenyl-3-trimethylsilyl]diphosphiranido(1−)iron, (H5C6)((H3C)3Si)C(H9C4)P2Fe(CO)2(C5H5)
  25. Crystal structure of (5R,2R)-5-chloro-1-methoxycarbonyl-piperidine-2-carboxylic acid amide, C8H13ClN2O3
  26. Crystal structure of cesium-tert-butanolate, CsOC4H9
https://doi.org/10.1524/zkri.1994.209.10.816

Articles in the same Issue

  1. Microporous, noncentrosymmetric, octahedral/tetrahedral-framework phases: K2/3Li1/3Nb2PO8, K2/3Li1/3Ta2PO8 and K2/3Ag1/3Nb2PO8
  2. Proton disorder of water molecules in the structure of lithium hydrogen cis-4-cyclohexene-1,2-dicarboxylate dihydrate, LiHC8H8O4 · 2 H2O
  3. Crystal structures of tetrabutylbis[(2-(benzoylthio)acetato)]-distannoxane and tetrabutylbis[2-(2,4-dichloro-5-methylphenylthio)-acetato]distannoxane dimers
  4. Crystal structure of racemic trans-2-(4-methylphenyl)-cyclohexanol
  5. Crystal structure of 2-bromomethyl-1-(2′-methoxy-3,5-dimethyl)-naphthalene1
  6. Structures of the hydrogen (+)-tartrates of sodium, thallium(I) and silver(I)
  7. Crystal structures of N-aryl-N-pentopyranosylamines
  8. Crystal structure of 2-triphenylstannyl 1,2-benzisothiazol-3(2H)-one 1,1-dioxide-quinoline N-oxide (1/1) molecular complex
  9. The Crystal Structure of benzoyl – histidine monohydrate
  10. Crystal and molecular structure of tris (1,3-diphenylpropane-1,3-dionato)cobalt(III)
  11. Crystal and molecular structure of 3,5-dimethyl-N-nitroso-4-oximino-2,6-diphenyl piperidin-4-one(DMNOH)1
  12. Crystal structure of dicaesium tetrachlorothulate(II), Cs2TmCl4
  13. Crystal structure of bis(triphenylphosphine)iminium bis(l,3-dithiole-2-thione-4,5-dithiolato)aurate(III) dichloromethane hemisolvate, [N(P(C6H5)3)2]+[(C3S5)2Au]−· ½ CH2C12
  14. Crystal structure of 2-(1-carboxyphenyl)-N-methylammonium chloride hydrate, [o-HOOC(C6H4)NH2(CH3)]+Cl−·H2O
  15. Crystal structure of 2-(1-carboxyphenyl)-N-methylammonium chloride, [o-HOOC(C6H4)NH2(CH3)]+ Cl−
  16. Redetermination of the crystal structure of N-methylanthranilic acid, o-H3CNHC6H4CO2H
  17. Crystal structure of dimethylammonium bromide, (CH3)2NH2+Br−
  18. Crystal structure of (Z)-3-(4-benzyloxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propenoic acid, C24H22O6
  19. Crystal structure of 1,3-diisopropyl-4,5-dimethylimidazolium chloride tris(trichlormethane), C11H21CIN2 · 3CHCl3
  20. Crystal structure of μ2-(dicyclohexylphosphino)-μ2-[(bis(trimethylsilyl)methylene)phosphino]hexacarbonyl-diiron(Fe-Fe), ((H3C)3Si)2CP(C6H11)2PFe2(CO)6
  21. Crystal structure of tetracarbonyl(η2,1η4,1 -3-tert-butyl-1,1,5,5-tetrakis(trimethylsilyl)-2,3,4-triphosphapenta-1,4-diene) molybdenum(0), ((H9C4)((H3C)3Si)4(C2P3))Mo(CO)4
  22. Crystal structure of carbonyl(η1.2,2η4.5,2 -3-tert-butyl-1,1,5,5-tetrakis(trimethylsilyl)-2,3,4-triphosphapenta-1,4-diene)-nickel(0), ((H3C)3Si)4(C4H9)C2P3NiCO
  23. Crystal structure of μ2-(di-tert-butylphosphino)-μ2-[(dicarbonyl-η2-(bis(trimethylsilyl)methylene)phosphino)-nickel(0)]-tetracarbonyldinickel(Ni-Ni), (C4H9)2P[((CH3)3Si)2CPNi(CO)2](CO)4Ni2
  24. Crystal structure of dicarbonyl(cyclopentadienyl)-[2-tert-butyl-3-phenyl-3-trimethylsilyl]diphosphiranido(1−)iron, (H5C6)((H3C)3Si)C(H9C4)P2Fe(CO)2(C5H5)
  25. Crystal structure of (5R,2R)-5-chloro-1-methoxycarbonyl-piperidine-2-carboxylic acid amide, C8H13ClN2O3
  26. Crystal structure of cesium-tert-butanolate, CsOC4H9
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