title: Hydrogen bonding and C-H...X interactions in two triclinic phases of 4-carboxyquinolinium chloride monohydrate.
abstract: The title substance, C10H8NO2+.Cl-.H2O, crystallized in the centrosymmetric space group P1 in two phases, alpha and beta, each with one organic cation, one Cl- ion and one water molecule in the asymmetric unit. The principle structural difference in the two asymmetric units lies in the relative orientation of the water molecule. Three hydrogen bonds in the alpha phase have donor-acceptor distances (N...Cl or O...Cl) ranging from 3.052 (1) to 3.189 (2) A, while one has an O...O distance of 2.603 (3) A. Three hydrogen bonds in the beta phase have donor-acceptor distances (N...Cl or O...Cl) ranging from 3.044 (2) to 3.206 (2) A, while two have O...O distances of 2.586 (2) and 3.147 (3) A. The H atoms in all these hydrogen bonds are ordered. Each of these phases has five leading C-H...X interactions, for which the H...X distances are less than, or at most slightly greater than, the corresponding van der Waals radius sums. Taken together, these hydrogen bonds and C-H...X interactions form a three-dimensional network of interactions in each phase. The dihedral angle between the best-fit quinoline core plane and the carboxyl group plane is 25.9 (1) degree for the alpha phase and 20.0 (1) degree for the beta phase.
authors.affiliation: Department of Chemistry, Ohio State University, Columbus 43210, USA.
authors.forename: A J
authors.initials: AJ
authors.lastname: Dobson
authors.forename: R E
authors.initials: RE
authors.lastname: Gerkin
mesh_terms: D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D006863:Hydrogen-Ion Concentration; D008958:Models, Molecular; D011806:Quinolinium Compounds / Q000737:chemistry*
chemical_list: C401316:4-carboxyquinolinium; D011806:Quinolinium Compounds