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

0384490 - FZÚ 2013 RIV DK eng J - Journal Article
Rivera, A. - Camacho, J. - Ríos-Motta, J. - Kučeráková, Monika - Dušek, Michal
3,3´-(Ethane-1,2-diyl)bis(6-methoxy-3,4-dihydro-2H-1,3- benzoxazine) monohydrate.
Acta Crystallographica Section E-Structure Reports Online. Roč. 68, Part 9 (2012), "o2734"-"sup5". ISSN 1600-5368. E-ISSN 2056-9890
Grant - others:AV ČR(CZ) AP0701
Program: Akademická prémie - Praemium Academiae
Institutional research plan: CEZ:AV0Z10100521
Keywords : single-crystal X-ray study * T = 120 K * mean δ(C–C) = 0.002 * R factor = 0.030 * wR factor = 0.94 * data-to-parameter ratio = 12.9
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 0.347, year: 2011

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.
Permanent Link: http://hdl.handle.net/11104/0214119