Bis(<scp>L</scp>-tyrosinium) sulfate monohydrate

Sridhar, B.; Srinivasan, N.; Rajaram, R. Κ.

doi:10.1107/s1600536802001174

Cited by 3 publications

(4 citation statements)

References 11 publications

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“…The carboxyl groups of leucine and the leucinium residues are interconnected through O-HÁ Á ÁO hydrogen bonds, forming assemblies of one cation with one neutral molecule. The shortening of the C-O bond distance is consistent with the fact that the charge transfer of the H atom is slightly low and the hydrogen bonding is strong, as observed in bis(l-tyrosinium) sulfate monohydrate (Sridhar et al, 2002).…”

Section: Commentsupporting

confidence: 84%

L-LeucineL-leucinium picrate

2005

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The asymmetric unit of the title compound, C6H13NO2·C6H14NO2+·C6H2N3O7−, contains two unprotonated leucine residues, two protonated leucinium cations and two picrate anions. The leucine residues show a class II hydrogen‐bonding scheme and the leucinium residues show a class I hydrogen‐bonding scheme. The leucine and leucinium residues form infinite hydrogen‐bonded chains running along the a axis.

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Section: Commentsupporting

confidence: 84%

L-LeucineL-leucinium picrate

2005

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“…The angle between the plane de®ned by atoms C1/C2/N and that of ring C4±C9 is 68.2 (1) in (I) and 64.6 (2) in (II). Previously reported values for the torsion angles of l-tyrosine sulfate (Sridhar et al, 2002) are noticeably different because of the possible rotation around the C2ÐC3 and C3ÐC4 bonds, showing their dependence on crystal-packing forces. The backbone conformation angles NÐC2ÐC1ÐO2 (2 1 ) are 0.9 (2) and À2.2 (3) in (I) and (II), respectively.…”

Section: Figurementioning

confidence: 80%

“…Previous reports of the structures of l-tyrosine (Mostad et al, 1972) and l-tyrosinamide hydrochloride monohydrate (Kolev et al, 2005) noted that the backbone torsion angles can adopt very different values for similar compounds, depending on the molecules present and their arrangement in the solid state. Signi®cant differences can also exist within one crystal structure, as reported for bis(l-tyrosinium) sulfate monohydrate, where two independent cations are present in the asymmetric unit (Sridhar et al, 2002).…”

Section: Figurementioning

confidence: 87%

Comparison of the methyl ester ofL-tyrosine hydrochloride and its methanol monosolvate

Bryndal

Jaremko

et al. 2006

Acta Crystallogr C Cryst Struct Commun

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Solvent-free (2S)-methyl 2-ammonio-3-(4-hydroxyphenyl)propionate chloride, C10H14NO3+.Cl-, (I), and its methanol solvate, C10H14NO3+.Cl-.CH3OH, (II), are obtained from different solvents: crystallization from ethanol or propan-2-ol gives the same solvent-free crystals of (I) in both cases, while crystals of (II) were obtained by crystallization from methanol. The structure of (I) is characterized by the presence of two-dimensional layers linked together by N-H...Cl and O-H...Cl hydrogen bonds and also by C-H...O contacts. Incorporation of the methanol solvent molecule in (II) introduces additional O-H...O hydrogen bonds linking the two-dimensional layers, resulting in the formation of a three-dimensional network.

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“…These structures, where disorder has been already detected and modelled in the literature are No. 6, bis(l-tyrosinium) sulfateÁH 2 O (Sridhar et al, 2002a), No. 22, l-isoleucyl-lleucine (Gö rbitz, 2004b), No.…”

Section: Compoundmentioning

confidence: 99%

Introduction and validation of an invariom database for amino-acid, peptide and protein molecules

Dittrich

Hübschle

Luger

et al. 2006

Acta Crystallogr D Biol Cryst

116

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A database of invarioms for structural refinement of amino-acid, oligopeptide and protein molecules is presented. The spherical scattering factors of the independent atom or promolecule model are replaced by ;individual' aspherical scattering factors that take into account the chemical environment of a bonded atom. All amino acids were analysed in terms of their invariom fragments. In order to generate 73 database entries that cover this class of compounds, 37 model compounds were geometry-optimized and theoretical structure factors were calculated. Multipole refinements were then performed on these theoretical structure factors to yield the invariom database. Validation of this database on an extensive number of experimental small-molecule crystal structures of varying quality and resolution shows that invariom modelling improves various figures of merit. Differences in figures of merit between invariom and promolecule models give insight into the importance of disorder for future protein-invariom refinements. The suitability of structural data for application of invarioms can be predicted by Cruickshank's diffraction-component precision index [Cruickshank (1999), Acta Cryst. D55, 583-601].

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Bis(L-tyrosinium) sulfate monohydrate

Abstract: Key indicatorsSingle-crystal X-ray study T = 293 K Mean '(C±C) = 0.004 A Ê Disorder in solvent or counterion R factor = 0.030 wR factor = 0.084 Data-to-parameter ratio = 8.1For details of how these key indicators were automatically derived from the article, see

Cited by 3 publications

References 11 publications

L-LeucineL-leucinium picrate

L-LeucineL-leucinium picrate

Comparison of the methyl ester ofL-tyrosine hydrochloride and its methanol monosolvate

Introduction and validation of an invariom database for amino-acid, peptide and protein molecules

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