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Monoclinic polymorph of 2-(pyrimidin-2-ylsulfan-yl)acetic acid.

ABSTRACT: The title compound, C(6)H(6)N(2)O(2)S, is a new polymorphic form of 2-(pyrimidin-2-ylsulfan-yl)acetic acid. Unlike the previous orthorhombic polymorph [Pan & Chen (2009 ?) Acta Cryst. E65, o652], the mol-ecules are not planar: the aromatic ring makes an angle of 80.67?(17)° with the carboxyl plane. In the crystal, mol-ecules are linked by O-H?N hydrogen bonds into chains along [02].

SUBMITTER: Ramos Silva M

PROVIDER: S-EPMC3051637 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature

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Monoclinic polymorph of 2-(pyrimidin-2-ylsulfan-yl)acetic acid.

Ramos Silva Manuela M Pereira Silva Pedro S PS Yuste Consuelo C Paixão José A JA

Acta crystallographica. Section E, Structure reports online 20110112 Pt 2

The title compound, C(6)H(6)N(2)O(2)S, is a new polymorphic form of 2-(pyrimidin-2-ylsulfan-yl)acetic acid. Unlike the previous orthorhombic polymorph [Pan & Chen (2009 ▶) Acta Cryst. E65, o652], the mol-ecules are not planar: the aromatic ring makes an angle of 80.67 (17)° with the carboxyl plane. In the crystal, mol-ecules are linked by O-H⋯N hydrogen bonds into chains along [02]. ...[more]

PMID: 21523023

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2-(Pyrimidin-2-ylsulfan-yl)acetic acid.

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Project description:In the title compound, C(21)H(18)N(6)S(2), the dihedral angles between the aromatic rings in the two 4-(4-pyrid-yl)pyrimidine residues are 23.45?(13) and 2.67?(14)°. Whereas one of the C-S-C-C torsion angles corresponds to a staggered conformation, the other is gauche.

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Project description:The tripodal character of the title compound, C(33)H(30)N(10)S(3), arises from the three thio-ether arms surrounding a central amine N atom. The three arms have approximately the same conformation but distinct geometries in a trans-trans-cis conformation, resulting in a short pyridine-sulfanyl N?S distance of 4.320?(7)?Å. The distances of the central N atom to the N atoms of three pyridine rings in the arms are 8.305?(7), 8.032?(7) and 5.076?(9)Å. In the crystal, mol-ecules are joined into a three-dimensional supra-molecular network via effective ?-? stacking between adjacent heterocycles [centroid-centroid distances of 3.700?(3)-4.118?(4)?Å between adjacent inter-layer pyrimidine rings and 3.676?(4)?Å between the pyridine rings].

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A monoclinic polymorph of 5-[(1H-benzimidazol-1-yl)meth-yl]benzene-1,3-dicarb-oxy-lic acid.

Project description:Crystals of the title compound, C(16)H(12)N(2)O(4), were obtained accidentally by the hydro-thermal reaction of 5-[(1H-benzo[d]imidazol-1-yl)meth-yl]isophthalic acid with manganese chloride tetra-hydrate in the presence of KOH as alkaline reagent for the deprotonation. A triclinic polymorph of this structure has been reported previously from a similar reaction [Cheng (2011 ?). Acta Cryst. E67, o3299]. The benzimidazole ring system is almost planar, with a maximum deviation from the mean plane of 0.020?(4)?Å. The benzimidazole unit and benzene ring are inclined at a dihedral angle of 68.17?(4)°, reflecting the axial rotation of the flexible benzimidazolyl arm. In the crystal, pairs of O-H?O hydrogen bonds link adjacent mol-ecules into inversion dimers. O-H?N contacts connect these dimers into zigzag chains along [010].

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