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Crystal structures of 5,5'-bis(-hydroxy-methyl)-3,3'-biisoxazole and 4,4',5,5'-tetrakis-(hydroxy-methyl)-3,3'-biisoxazole.

ABSTRACT: The mol-ecular structure of 5,5'-bis(-hydroxy-methyl)-3,3'-biisoxazole, C8H8N2O4 (1), is composed of two trans planar isoxazole rings [r.m.s deviation = 0.006?(1)?Å], each connected with a methyl hydroxyl group. Similarly, the structure of 4,4',5,5'-tetrakis-(hydroxy-methyl)-3,3'-biisoxazole, C10H12N2O6 (2), is composed of two planar isoxazole rings [r.m.s. deviation = 0.002?(1)?Å], but with four hydroxymethyl groups as substituents. Both mol-ecules sit on a center of inversion, thus Z' = 0.5. The crystal structures are stabilized by networks of O-H?N [for (1)] and O-H?O hydrogen-bonding inter-actions [for (2)], giving rise to corrugated supra-molecular planes. The isoxazole rings are packed in a slip-stacked fashion, with centroid-to-centroid distances of 4.0652?(1)?Å for (1) (along the b-axis direction) and of 4.5379 (Å) for (2) (along the a-axis direction).

SUBMITTER: Sausa RC 

PROVIDER: S-EPMC5956336 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature

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Crystal structures of 5,5'-bis(-hydroxy-methyl)-3,3'-biisoxazole and 4,4',5,5'-tetrakis-(hydroxy-methyl)-3,3'-biisoxazole.

Sausa Rosario C RC   Wingard Leah A LA   Guzmán Pablo E PE   Pesce-Rodriguez Rose A RA   Sabatini Jesse J JJ   Zavalij Peter Y PY  

Acta crystallographica. Section E, Crystallographic communications 20180119 Pt 2

The mol-ecular structure of 5,5'-bis(-hydroxy-methyl)-3,3'-biisoxazole, C<sub>8</sub>H<sub>8</sub>N<sub>2</sub>O<sub>4</sub> (<b>1</b>), is composed of two <i>trans</i> planar isoxazole rings [r.m.s deviation = 0.006 (1) Å], each connected with a methyl hydroxyl group. Similarly, the structure of 4,4',5,5'-tetrakis-(hydroxy-methyl)-3,3'-biisoxazole, C<sub>10</sub>H<sub>12</sub>N<sub>2</sub>O<sub>6</sub> (<b>2</b>), is composed of two planar isoxazole rings [r.m.s. deviation = 0.002 (1) Å], but w  ...[more]

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