Combination of energy minimizations and rigid-body Rietveld refinement: the structure of 2,5-dihydroxybenzo[de]benzo[4,5]imidazo[2,1-a]isoquinolin-7-one

The crystal structure of the yellow pigment 2,5‐dihydroxybenzo[de]benzo[4,5]imidazo[2,1‐a]isoquinol­in‐7‐one (C18H10N2O3) was determined from powder data. The crystal structure was solved by minimizing the intermolecular energy starting from random packings. Subsequently, the structure was refined b...

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Bibliographic Details
Published in:Journal of applied crystallography 1999-04, Vol.32 (2), p.178-186
Main Authors: Schmidt, Martin U., Dinnebier, Robert E.
Format: Article
Language:English
Subjects:
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Heterocyclic compounds
Organic compounds
Physics
Structure of solids and liquids
crystallography
Structure of specific crystalline solids
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Summary:The crystal structure of the yellow pigment 2,5‐dihydroxybenzo[de]benzo[4,5]imidazo[2,1‐a]isoquinol­in‐7‐one (C18H10N2O3) was determined from powder data. The crystal structure was solved by minimizing the intermolecular energy starting from random packings. Subsequently, the structure was refined by rigid‐body Rietveld analysis, using synchrotron powder data. The refinement included several intramolecular degrees of freedom. The compound crystallizes in Pna21, Z4, with lattice parameters a13.2759 (3), b20.9561 (5), c4.7798 (1) Å, and V1329.79 (5) Å3. The crystal consists of planar molecules, connected by hydrogen bonds of the types O–H⋯OH and O–H⋯N, which form a three‐dimensional hydrogen‐bond network.
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S0021889898011157