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

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Schmidt, Martin U. ; Dinnebier, Robert E.:
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.
In: Journal of Applied Crystallography. Bd. 32 (1999) Heft 2 . - S. 178-186.
ISSN 1600-5767
DOI: https://doi.org/10.1107/S0021889898011157

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Abstract

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, Z=4, with lattice parameters a=13.2759 (3), b=20.9561 (5), c=4.7798 (1)Å, and V=1329.79 (5)ų. 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.