Acta Crystallographica Section E

Structure Reports Online

Volume 68, Part 9 (September 2012)


organic compounds



bx2424 scheme

Acta Cryst. (2012). E68, o2734    [ doi:10.1107/S1600536812035519 ]

3,3'-(Ethane-1,2-diyl)bis(6-methoxy-3,4-dihydro-2H-1,3-benzoxazine) monohydrate

A. Rivera, J. Camacho, J. Ríos-Motta, M. Kuceraková and M. Dusek

Abstract: The asymmetric unit of the title compound, C20H24N2O4·H2O, contains one half-organic molecule (an inversion centre generates the other half of the molecule) and a half-molecule of water (the O atom has site symmetry 2). The near planarity of the fused-benzene ring is illustrated by the very small deviations of all the atoms from the plane [largest deviation = 0.0092 (11) Å. The six-membered N,O-containing ring adopts a half-chair conformation. The observed N-CH2 and CH2-O bond lengths can be correlated to the manifestation of an anomeric effect in the N-CH2-O unit. In the crystal, the molecules are connected into zigzag chains parallel to [001] through O-H...N hydrogen bonds formed between the oxazinic N atom and the solvent water molecule. The chains are consolidated by C-H...O interactions.


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[ doi:10.1107/S1600536812035519/bx2424Isup3.cml ]
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