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Redetermination of 3-deaza-uracil.

ABSTRACT: The crystal structure of the title compound, 4-hydr-oxy-2-pyridone, C(5)H(5)NO(2), which has been the subject of several determinations using X-rays and neutron diffraction, was first reported by Low & Wilson [Acta Cryst. (1983). C39, 1688-1690]. It has been redetermined, providing a significant increase in the precision of the derived geometric parameters. The asymmetric unit comprises a planar 4-enol tautomer having some degree of delocalization of ?-electron density through the mol-ecule. In the crystal structure, the mol-ecules are connected into chains by two strong O-H?O and N-H?O hydrogen bonds between the OH and NH groups and the carbonyl O atom.

SUBMITTER: Portalone G

PROVIDER: S-EPMC2961372 | biostudies-literature | 2008 May

REPOSITORIES: biostudies-literature

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Redetermination of 3-deaza-uracil.

Portalone Gustavo G

Acta crystallographica. Section E, Structure reports online 20080517 Pt 6

The crystal structure of the title compound, 4-hydr-oxy-2-pyridone, C(5)H(5)NO(2), which has been the subject of several determinations using X-rays and neutron diffraction, was first reported by Low & Wilson [Acta Cryst. (1983). C39, 1688-1690]. It has been redetermined, providing a significant increase in the precision of the derived geometric parameters. The asymmetric unit comprises a planar 4-enol tautomer having some degree of delocalization of π-electron density through the mol-ecule. In ...[more]

PMID: 21202619

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Redetermination of 5-iodo-uracil.

Project description:The title compound (systematic name2,4-dihydr-oxy-5-iodo-pyrimidine), C(4)H(3)IN(2)O(2), which was first reported by Sternglanz, Freeman & Bugg [Acta Cryst. (1975 ▶), B31, 1393-1395], has been redetermined, providing a significant increase in the precision of the derived geometric parameters. The asymmetric unit comprises a non-planar mol-ecule in a slightly distorted B(25) boat conformation. The mol-ecules are associated in the crystal structure to form ribbons stabilized by N-H⋯O hydrogen bonds which involve NH groups and two carbonyl O atoms.

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Chemoenzymatic synthesis of 1-deaza-pyridoxal 5'-phosphate.

Project description:The first synthesis of 1-deaza-pyridoxal 5'-phosphate (2-formyl-3-hydroxy-4-methylbenzyl phosphate) is described. The chemoenzymatic approach described here is a reliable route to this important isosteric pyridoxal phosphate analogue. This work enables elucidation of the role of the pyridine nitrogen in pyridoxal 5'-phosphate dependent enzymes.

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Uracil-DNA glycosylases preferentially excise mispaired uracil.

Project description:We have investigated the substrate specificity of human, viral and bacterial uracil-DNA glycosylases employing as substrate double-stranded oligonucleotides containing in the same position of the 5'-32P-labelled strand an uracil residue facing, on the complementary strand, guanine (mimicking cytosine deamination) or adenine (mimicking dUTP misincorporation). The enzyme removal of uracil was monitored and quantified by the generation of alkali-sensitive apyrimidinic sites. All three uracil-DNA glycosylases excise uracil from mispaired oligonucleotides (U/G) more efficiently than from paired oligonucleotides (U/A). The enzymes also remove uracil from single-stranded oligonucleotide with an efficiency similar to that observed with U/A paired oligonucleotide. The efficient recognition of U/G mispair by uracil-DNA glycosylase is important in minimizing miscoding transcripts and C/G-->T/A transitions in proliferating cells.

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Redetermination of MgCrO4·5H2O.

Project description:The CCD-data based redetermination of the crystal structure of the title compound, magnesium chromate(VI) penta-hydrate, confirms in principle the previous study based on precession film data [Bertrand et al. (1971 ?). C. R. Hebd. Seances Acad. Sci. Serie C, 272, 530-533.], but with all atoms refined with anisotropic displacement parameters and with all H atoms localized. This allowed an unambiguous assignment of the hydrogen-bonding pattern. MgCrO4·5H2O adopts the MgSO4·5H2O structure type. It contains two Mg(2+) sites on special positions with site symmetry -1, one tetra-hedral CrO4 group and five water mol-ecules. Four of them coordinate to the Mg(2+) cation, and one is an uncoordinating lattice water mol-ecule. The octa-hedral environment of the Mg(2+) cation is completed by two axial O atoms of CrO4 tetra-hedra. This arrangement leads to the formation of chains parallel to [011]. Adjacent chains are linked through O-H?O hydrogen bonds (one of them bifurcated), involving both the coordi-nating and lattice water mol-ecules, into a three-dimensional network.

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Redetermination of loperamide monohydrate.

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Redetermination of EuScO(3).

Project description:Single crystals of europium(III) scandate(III), with ideal formula EuScO(3), were grown from the melt using the micro-pulling-down method. The title compound crystallizes in an ortho-rhom-bic distorted perovskite-type structure, where Eu occupies the eightfold coordinated A sites (site symmetry m) and Sc resides on the centres of corner-sharing [ScO(6)] octa-hedra (B sites with site symmetry ). The structure of EuScO(3) has been reported previously based on powder diffraction data [Liferovich & Mitchell (2004). J. Solid State Chem.177, 2188-2197]. The results of the current redetermination based on single-crystal diffraction data shows an improvement in the precision of the structral and geometric parameters and reveals a defect-type structure. Site-occupancy refinements indicate an Eu deficiency on the A site coupled with O defects on one of the two O-atom positions. The crystallochemical formula of the investigated sample may thus be written as (A)(?(0.032)Eu(0.968))(B)ScO(2.952).

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Redetermination of AgPO(3).

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Investigation of 8-Aza-7-Deaza Purine Nucleoside Derivatives.

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