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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].

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

Structure of the two cations (A and B), the dianion and the water molecule of solvation in the asymmetric unit of the title salt, with the inter-species hydrogen bonds shown as dashed lines. Non-H atoms are shown as 40% probability displacement ellipsoids. Hydrogen atoms are shown as spheres of arbitrary radius.
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Fap1: Structure of the two cations (A and B), the dianion and the water molecule of solvation in the asymmetric unit of the title salt, with the inter-species hydrogen bonds shown as dashed lines. Non-H atoms are shown as 40% probability displacement ellipsoids. Hydrogen atoms are shown as spheres of arbitrary radius.


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

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

Structure of the two cations (A and B), the dianion and the water molecule of solvation in the asymmetric unit of the title salt, with the inter-species hydrogen bonds shown as dashed lines. Non-H atoms are shown as 40% probability displacement ellipsoids. Hydrogen atoms are shown as spheres of arbitrary radius.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

Fap1: Structure of the two cations (A and B), the dianion and the water molecule of solvation in the asymmetric unit of the title salt, with the inter-species hydrogen bonds shown as dashed lines. Non-H atoms are shown as 40% probability displacement ellipsoids. Hydrogen atoms are shown as spheres of arbitrary radius.
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