The asymmetric unit of the title compound, C15H16N2O3, contains two independent molecules, which present a different conformation of the carboxylic acid side chain [C-C-C-OH torsion angles = 65.3(7) and -170.1(5)°]. In both molecules, the dihydropyridazinone ring adopts a geometry intermediate between a twisted-boat and a half-chair conformation, while the central six-membered ring is almost in a half-boat conformation. In the crystal, molecules are linked by O-H⋯Ok (k = ketone) hydrogen bonds, generating [01-1] chains. Aromatic π-π stacking contacts between the benzene and the dihydropyridazinone rings [centroid-centroid distance [3.879(9)Å] are also observed.
Crystal structure of 3-(3-oxo-2,3,4,4a,5,6-hexahydrobenzo[h]cinnolin-2-yl)propionic acid / F. Meneghetti, D. Masciocchi, A. Gelain, S. Villa. - In: ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE. - ISSN 1600-5368. - 70:10(2014), pp. o1088-o1089.
Titolo: | Crystal structure of 3-(3-oxo-2,3,4,4a,5,6-hexahydrobenzo[h]cinnolin-2-yl)propionic acid |
Autori: | MENEGHETTI, FIORELLA (Primo) MASCIOCCHI, DANIELA (Secondo) GELAIN, ARIANNA (Penultimo) VILLA, STEFANIA (Ultimo) |
Parole Chiave: | crystal structure; pyridazinone moiety; stat3 inhibitor |
Settore Scientifico Disciplinare: | Settore CHIM/08 - Chimica Farmaceutica |
Data di pubblicazione: | 2014 |
Rivista: | |
Tipologia: | Article (author) |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1107/S1600536814019850 |
Appare nelle tipologie: | 01 - Articolo su periodico |
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