5-aminoisophthalic acid hemihydrate.
The title acid, C8H7NO4.0.5H2O, crystallized in the centrosymmetric space group C2/c in a zwitterionic form (5-ammonioisophthalate), with the water molecule on a twofold axis. The three ammonio H atoms and the H atom on the remaining carboxyl group, which are involved in hydrogen bonding, are ordered. Three intermolecular N-H...O hydrogen bonds have N...O distances ranging from 2.762 (2) to 2.905 (2) A and N-H...O angles ranging from 155 (2) to 163 (2) degrees. Two intermolecular O-H...O hydrogen bonds have O...O distances of 2.536 (2) and 2.746 (2) A, and O-H...O angles of 178 (2) and 176 (2) degrees. A three-dimensional network of hydrogen bonds is present. Through basic second-level graphs involving acid-to-acid hydrogen bonds, chains are more numerous than rings.
Dobson
A J
AJ
Department of Chemistry, Ohio State University, Columbus 43210, USA.
Gerkin
R E
RE
D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D015394:Molecular Structure; D010795:Phthalic Acids / Q000737:chemistry*
D010795:Phthalic Acids; C102688:5-aminoisophthalic acid