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Quetiapine N-oxide-fumaric acid (2/1).

Shen J, Qian JJ, Wu SX, Gu JM, Hu XR - Acta Crystallogr Sect E Struct Rep Online (2012)

Bottom Line: In the tricyclic fragment, the central thia-zepine ring displays a boat conformation and the benzene rings are inclined to each other at a dihedral angle of 72.0 (2)°.The piperazine ring adopts a chair conformation with its eth-oxy-ethanol side chain oriented equatorially.In addition to the main mol-ecule, the asymmetric unit contains one-half mol-ecule of fumaric acid, the complete mol-ecule being generated by inversion symmetry.

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ABSTRACT

The title compound (systematic name: 2-{2-[4-(dibenzo[b,f][1,4]thia-zepin-11-yl)piperazin-1-yl 1-oxide]eth-oxy}ethanol-fumaric acid (2/1)), C(21)H(25)N(3)O(3)S·0.5C(4)H(4)O(4), is one of the oxidation products of quetiapine hemifumaric acid. In the tricyclic fragment, the central thia-zepine ring displays a boat conformation and the benzene rings are inclined to each other at a dihedral angle of 72.0 (2)°. The piperazine ring adopts a chair conformation with its eth-oxy-ethanol side chain oriented equatorially. In addition to the main mol-ecule, the asymmetric unit contains one-half mol-ecule of fumaric acid, the complete mol-ecule being generated by inversion symmetry. In the crystal, O-H⋯O hydrogen bonds link the components into corrugated layers parallel to bc plane.

No MeSH data available.


View of (I) showing atom-labelling scheme and 40% probability displacement ellipsoids. H atoms are shown as small circles of arbitary radii. Dashed line denotes hydrogen bond.
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Fap1: View of (I) showing atom-labelling scheme and 40% probability displacement ellipsoids. H atoms are shown as small circles of arbitary radii. Dashed line denotes hydrogen bond.


Quetiapine N-oxide-fumaric acid (2/1).

Shen J, Qian JJ, Wu SX, Gu JM, Hu XR - Acta Crystallogr Sect E Struct Rep Online (2012)

View of (I) showing atom-labelling scheme and 40% probability displacement ellipsoids. H atoms are shown as small circles of arbitary radii. Dashed line denotes hydrogen bond.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3379340&req=5

Fap1: View of (I) showing atom-labelling scheme and 40% probability displacement ellipsoids. H atoms are shown as small circles of arbitary radii. Dashed line denotes hydrogen bond.
Bottom Line: In the tricyclic fragment, the central thia-zepine ring displays a boat conformation and the benzene rings are inclined to each other at a dihedral angle of 72.0 (2)°.The piperazine ring adopts a chair conformation with its eth-oxy-ethanol side chain oriented equatorially.In addition to the main mol-ecule, the asymmetric unit contains one-half mol-ecule of fumaric acid, the complete mol-ecule being generated by inversion symmetry.

View Article: PubMed Central - HTML - PubMed

ABSTRACT

The title compound (systematic name: 2-{2-[4-(dibenzo[b,f][1,4]thia-zepin-11-yl)piperazin-1-yl 1-oxide]eth-oxy}ethanol-fumaric acid (2/1)), C(21)H(25)N(3)O(3)S·0.5C(4)H(4)O(4), is one of the oxidation products of quetiapine hemifumaric acid. In the tricyclic fragment, the central thia-zepine ring displays a boat conformation and the benzene rings are inclined to each other at a dihedral angle of 72.0 (2)°. The piperazine ring adopts a chair conformation with its eth-oxy-ethanol side chain oriented equatorially. In addition to the main mol-ecule, the asymmetric unit contains one-half mol-ecule of fumaric acid, the complete mol-ecule being generated by inversion symmetry. In the crystal, O-H⋯O hydrogen bonds link the components into corrugated layers parallel to bc plane.

No MeSH data available.