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Crystal structure of a mixed solvated form of amoxapine acetate.

Bhardwaj RM, Raval V, Oswald ID, Florence AJ - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: The mixed solvated salt 4-(2-chloro-dibenzo[b,f][1,4]oxazepin-11-yl)piperazin-1-ium acetate-acetic acid-cyclo-hexane (2/2/1), C17H17ClN3O(+)·C2H3O2 (-)·C2H4O2·0.5C6H12, crystallizes with one mol-ecule of protonated amoxapine (AXPN), an acetate anion and a mol-ecule of acetic acid together with half a mol-ecule of cyclo-hexane.In the centrosymmetric crystal, both enanti-omers of the protonated AXPN mol-ecule stack alternatively along [001].The cyclo-hexane solvent mol-ecules occupy the space between the sheets.

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Affiliation: Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde, 161 Cathedral Street, Glasgow G4 0RE, Scotland.

ABSTRACT
The mixed solvated salt 4-(2-chloro-dibenzo[b,f][1,4]oxazepin-11-yl)piperazin-1-ium acetate-acetic acid-cyclo-hexane (2/2/1), C17H17ClN3O(+)·C2H3O2 (-)·C2H4O2·0.5C6H12, crystallizes with one mol-ecule of protonated amoxapine (AXPN), an acetate anion and a mol-ecule of acetic acid together with half a mol-ecule of cyclo-hexane. In the centrosymmetric crystal, both enanti-omers of the protonated AXPN mol-ecule stack alternatively along [001]. Acetate anions connect the AXPN cations through N-H⋯O hydrogen bonding in the [010] direction, creating a sheet lying parallel to (100). The acetic acid mol-ecules are linked to the acetate anions via O-H⋯O hydrogen bonds within the sheets. Within the sheets there are also a number of C-H⋯O hydrogen bonds present. The cyclo-hexane solvent mol-ecules occupy the space between the sheets.

No MeSH data available.


A view of the mol­ecular structure of the asymmetric unit of the title mol­ecular salt, showing the atom labelling. Displacement ellipsoids are drawn at the 50% probability level.
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fig1: A view of the mol­ecular structure of the asymmetric unit of the title mol­ecular salt, showing the atom labelling. Displacement ellipsoids are drawn at the 50% probability level.

Mentions: The title compound crystallizes with one mol­ecule of protonated AXPN and an acetate anion each with a mol­ecule of acetic acid and a half mol­ecule of cyclo­hexane (which lies across a center of inversion) as solvent of crystallization in the asymmetric unit (Fig. 1 ▸). The dioxazepine ring of AXPN exists in a puckered conformation between the planes of the benzene rings [the benzene rings fused to the central ring make a dihedral angle of 58.63 (6)°], and the piperazine ring adopts a chair conformation, as observed in the AXPN free base (CSD refcode: AMOXAP; Cosulich and Lovell, 1977 ▸) and structurally related analogues (Bhardwaj & Florence, 2013 ▸; Bhardwaj, Johnston et al., 2013 ▸; Bhardwaj, Price et al., 2013 ▸).


Crystal structure of a mixed solvated form of amoxapine acetate.

Bhardwaj RM, Raval V, Oswald ID, Florence AJ - Acta Crystallogr E Crystallogr Commun (2015)

A view of the mol­ecular structure of the asymmetric unit of the title mol­ecular salt, showing the atom labelling. Displacement ellipsoids are drawn at the 50% probability level.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4384552&req=5

fig1: A view of the mol­ecular structure of the asymmetric unit of the title mol­ecular salt, showing the atom labelling. Displacement ellipsoids are drawn at the 50% probability level.
Mentions: The title compound crystallizes with one mol­ecule of protonated AXPN and an acetate anion each with a mol­ecule of acetic acid and a half mol­ecule of cyclo­hexane (which lies across a center of inversion) as solvent of crystallization in the asymmetric unit (Fig. 1 ▸). The dioxazepine ring of AXPN exists in a puckered conformation between the planes of the benzene rings [the benzene rings fused to the central ring make a dihedral angle of 58.63 (6)°], and the piperazine ring adopts a chair conformation, as observed in the AXPN free base (CSD refcode: AMOXAP; Cosulich and Lovell, 1977 ▸) and structurally related analogues (Bhardwaj & Florence, 2013 ▸; Bhardwaj, Johnston et al., 2013 ▸; Bhardwaj, Price et al., 2013 ▸).

Bottom Line: The mixed solvated salt 4-(2-chloro-dibenzo[b,f][1,4]oxazepin-11-yl)piperazin-1-ium acetate-acetic acid-cyclo-hexane (2/2/1), C17H17ClN3O(+)·C2H3O2 (-)·C2H4O2·0.5C6H12, crystallizes with one mol-ecule of protonated amoxapine (AXPN), an acetate anion and a mol-ecule of acetic acid together with half a mol-ecule of cyclo-hexane.In the centrosymmetric crystal, both enanti-omers of the protonated AXPN mol-ecule stack alternatively along [001].The cyclo-hexane solvent mol-ecules occupy the space between the sheets.

View Article: PubMed Central - HTML - PubMed

Affiliation: Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde, 161 Cathedral Street, Glasgow G4 0RE, Scotland.

ABSTRACT
The mixed solvated salt 4-(2-chloro-dibenzo[b,f][1,4]oxazepin-11-yl)piperazin-1-ium acetate-acetic acid-cyclo-hexane (2/2/1), C17H17ClN3O(+)·C2H3O2 (-)·C2H4O2·0.5C6H12, crystallizes with one mol-ecule of protonated amoxapine (AXPN), an acetate anion and a mol-ecule of acetic acid together with half a mol-ecule of cyclo-hexane. In the centrosymmetric crystal, both enanti-omers of the protonated AXPN mol-ecule stack alternatively along [001]. Acetate anions connect the AXPN cations through N-H⋯O hydrogen bonding in the [010] direction, creating a sheet lying parallel to (100). The acetic acid mol-ecules are linked to the acetate anions via O-H⋯O hydrogen bonds within the sheets. Within the sheets there are also a number of C-H⋯O hydrogen bonds present. The cyclo-hexane solvent mol-ecules occupy the space between the sheets.

No MeSH data available.