5-aminoisophthalic acid hemihydrate

Allison J. Amonette; Roger E. Gerkin

doi:10.1107/S0108270198005915

5-aminoisophthalic acid hemihydrate

Allison J. Amonette
, Roger E. Gerkin

Biochemistry, Chemistry & Physics

Ohio State University

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

Abstract

The title acid, C8H7NO4.0.5H2O, crystallized in the centrosymmetric space group C 2/ 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-HO hydrogen bonds have NO distances ranging from 2.762 (2) to 2.905 (2) Å and N-HO angles ranging from 155 (2) to 163 (2)°. Two intermolecular O-HO hydrogen bonds have OO distances of 2.536 (2) and 2.746 (2) Å, and O-HO angles of 178 (2) and 176 (2)°. 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.

Original language	English
Pages (from-to)	1503-1505
Number of pages	3
Journal	Acta Crystallographica Section C: Crystal Structure Communications
Volume	54
Issue number	10
DOIs	https://doi.org/10.1107/S0108270198005915
State	Published - Oct 15 1998

Scopus Subject Areas

General Biochemistry, Genetics and Molecular Biology

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Cite this

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title = "5-aminoisophthalic acid hemihydrate",

abstract = " The title acid, C8H7NO4.0.5H2O, crystallized in the centrosymmetric space group C 2/ 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-HO hydrogen bonds have NO distances ranging from 2.762 (2) to 2.905 (2) {\AA} and N-HO angles ranging from 155 (2) to 163 (2)°. Two intermolecular O-HO hydrogen bonds have OO distances of 2.536 (2) and 2.746 (2) {\AA}, and O-HO angles of 178 (2) and 176 (2)°. 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.",

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year = "1998",

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doi = "10.1107/S0108270198005915",

language = "English",

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journal = "Acta Crystallographica Section C: Crystal Structure Communications",

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TY - JOUR

T1 - 5-aminoisophthalic acid hemihydrate

AU - Amonette, Allison J.

AU - Gerkin, Roger E.

PY - 1998/10/15

Y1 - 1998/10/15

N2 - The title acid, C8H7NO4.0.5H2O, crystallized in the centrosymmetric space group C 2/ 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-HO hydrogen bonds have NO distances ranging from 2.762 (2) to 2.905 (2) Å and N-HO angles ranging from 155 (2) to 163 (2)°. Two intermolecular O-HO hydrogen bonds have OO distances of 2.536 (2) and 2.746 (2) Å, and O-HO angles of 178 (2) and 176 (2)°. 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.

AB - The title acid, C8H7NO4.0.5H2O, crystallized in the centrosymmetric space group C 2/ 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-HO hydrogen bonds have NO distances ranging from 2.762 (2) to 2.905 (2) Å and N-HO angles ranging from 155 (2) to 163 (2)°. Two intermolecular O-HO hydrogen bonds have OO distances of 2.536 (2) and 2.746 (2) Å, and O-HO angles of 178 (2) and 176 (2)°. 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.

UR - https://www.scopus.com/pages/publications/0000978597

U2 - 10.1107/S0108270198005915

DO - 10.1107/S0108270198005915

M3 - Article

SN - 0108-2701

VL - 54

SP - 1503

EP - 1505

JO - Acta Crystallographica Section C: Crystal Structure Communications

JF - Acta Crystallographica Section C: Crystal Structure Communications

IS - 10

ER -

5-aminoisophthalic acid hemihydrate

Abstract

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