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Bis(benzyl-aminium) 4,5-dichloro-benzene-1,2-dicarboxyl-ate monohydrate.

Smith G, Wermuth UD - Acta Crystallogr Sect E Struct Rep Online (2012)

Bottom Line: In the structure of the title salt, 2C(7)H(10)N(+)·C(8)H(2)Cl(2)O(4) (2-)·H(2)O, the two benzyl-aminium anions have different conformations, one being essentially planar and the other having the side chain rotated out of the benzene plane [minimum ring to side-chain C-C-C-N torsion angles = -3.6 (6) and 50.1 (5)°, respectively].In the 4,5-dichloro-phthalate dianion, the carboxyl-ate groups make dihedral angles of 23.0 (2) and 76.5 (2)° with the benzene ring.Weak π-π inter-actions are also present between the benzene ring of the dianion and one of the cation rings [minimum ring centroid separation = 2.749 (3) Å].

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Affiliation: Science and Engineering Faculty, Queensland University of Technology, GPO Box 2434, Brisbane, Queensland 4001, Australia.

ABSTRACT
In the structure of the title salt, 2C(7)H(10)N(+)·C(8)H(2)Cl(2)O(4) (2-)·H(2)O, the two benzyl-aminium anions have different conformations, one being essentially planar and the other having the side chain rotated out of the benzene plane [minimum ring to side-chain C-C-C-N torsion angles = -3.6 (6) and 50.1 (5)°, respectively]. In the 4,5-dichloro-phthalate dianion, the carboxyl-ate groups make dihedral angles of 23.0 (2) and 76.5 (2)° with the benzene ring. In the crystal, aminium N-H⋯O and water O-H⋯O hydrogen-bonding associations with carboxyl-ate O-atom acceptors give a two-dimensional duplex sheet structure which extends along the (011) plane. Weak π-π inter-actions are also present between the benzene ring of the dianion and one of the cation rings [minimum ring centroid separation = 2.749 (3) Å].

No MeSH data available.


Related in: MedlinePlus

A perspective view of part of the two-dimensional duplex-sheet structure in the unit cell, showing hydrogen-bonding associations as dashed lines. Non-associative H-atoms are omitted. For symmetry codes, see Table 1.
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Fap2: A perspective view of part of the two-dimensional duplex-sheet structure in the unit cell, showing hydrogen-bonding associations as dashed lines. Non-associative H-atoms are omitted. For symmetry codes, see Table 1.


Bis(benzyl-aminium) 4,5-dichloro-benzene-1,2-dicarboxyl-ate monohydrate.

Smith G, Wermuth UD - Acta Crystallogr Sect E Struct Rep Online (2012)

A perspective view of part of the two-dimensional duplex-sheet structure in the unit cell, showing hydrogen-bonding associations as dashed lines. Non-associative H-atoms are omitted. For symmetry codes, see Table 1.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3379483&req=5

Fap2: A perspective view of part of the two-dimensional duplex-sheet structure in the unit cell, showing hydrogen-bonding associations as dashed lines. Non-associative H-atoms are omitted. For symmetry codes, see Table 1.
Bottom Line: In the structure of the title salt, 2C(7)H(10)N(+)·C(8)H(2)Cl(2)O(4) (2-)·H(2)O, the two benzyl-aminium anions have different conformations, one being essentially planar and the other having the side chain rotated out of the benzene plane [minimum ring to side-chain C-C-C-N torsion angles = -3.6 (6) and 50.1 (5)°, respectively].In the 4,5-dichloro-phthalate dianion, the carboxyl-ate groups make dihedral angles of 23.0 (2) and 76.5 (2)° with the benzene ring.Weak π-π inter-actions are also present between the benzene ring of the dianion and one of the cation rings [minimum ring centroid separation = 2.749 (3) Å].

View Article: PubMed Central - HTML - PubMed

Affiliation: Science and Engineering Faculty, Queensland University of Technology, GPO Box 2434, Brisbane, Queensland 4001, Australia.

ABSTRACT
In the structure of the title salt, 2C(7)H(10)N(+)·C(8)H(2)Cl(2)O(4) (2-)·H(2)O, the two benzyl-aminium anions have different conformations, one being essentially planar and the other having the side chain rotated out of the benzene plane [minimum ring to side-chain C-C-C-N torsion angles = -3.6 (6) and 50.1 (5)°, respectively]. In the 4,5-dichloro-phthalate dianion, the carboxyl-ate groups make dihedral angles of 23.0 (2) and 76.5 (2)° with the benzene ring. In the crystal, aminium N-H⋯O and water O-H⋯O hydrogen-bonding associations with carboxyl-ate O-atom acceptors give a two-dimensional duplex sheet structure which extends along the (011) plane. Weak π-π inter-actions are also present between the benzene ring of the dianion and one of the cation rings [minimum ring centroid separation = 2.749 (3) Å].

No MeSH data available.


Related in: MedlinePlus