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2-[(2-Ammonioethyl)aminocarbonyl]benzoate hemihydrate

✍ Scribed by Chellappa, D. ;Chitraleka, S. ;Sakthilatha, D. ;Athimoolam, S. ;Natarajan, S.

Publisher: International Union of Crystallography
Year: 2007
Tongue: English
Weight: 766 KB
Volume: 63
Category: Article
ISSN: 1600-5368
DOI: 10.1107/s1600536807021599

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✦ Synopsis

The title amino acid-like structure, C 10 H 12 N 2 O 3 Á0.5H 2 O, consists of two zwitterionic residues and one water molecule in the asymmetric unit. The carboxylate group is twisted from the plane of the attached benzene ring by angles of 35.6 (4) and 36.2 (5) in the two residues. From the benzene ring, the side-chain conformations are observed to be trans/gauche-I/ gauche-II and trans/gauche-II/gauche-II. The crystal structure is stabilized by an intricate three-dimensional hydrogenbonding network. The amino and carboxylate groups are connected through intra-and intermolecular hydrogen bonds, forming S(10), C(4), C 2 1 (4) and C 3 3 (8) motifs. The chains run along the a axis of the unit cell. Hydrophobic layers across z = 1 4 and 3 4 are sandwiched between the hydrophilic layers across z = 1 2 and 1.

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