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1,3,4‐Triphenyl‐7‐trifluoromethyl‐1H‐pyrazolo[3,4‐b]quinoline at 293 and 100 K
Authors:Paweł   Szlachcic,Boż  ena Jarosz,Katarzyna Stadnicka
Abstract:
In the structure of the title compound, C29H18F3N3, belonging to the space group P65 (or P61), three symmetry‐independent molecules are arranged in two chains, with two molecules alternating along the 32 axes, whereas the remaining molecule forms a chain along [0001] due to the 65 screw axis. The conformation of each of the molecules is stabilized by an intramolecular C—H...N hydrogen bond, with C...N distances in the range 2.964 (6)–3.069 (5) Å at room temperature (293 K) and 2.943 (4)–3.084 (4) Å at low temperature (100 K). One molecule has its –CF3 group ordered even at 293 K, which can be explained only by considering its involvement in two weak intermolecular C—H...F interactions, with C...F distances in the range 3.084 (6)–3.302 (5) Å at 293 K and 3.070 (3)–3.196 (3) Å at 100 K, and also a C—F...N interaction, with a C...N distance of 3.823 (5) Å at 293 K and 3.722 (4) Å at 100 K. The trifluoromethyl groups in the two remaining molecules are disordered at 293 K, whereas at 100 K the continuous (dynamic) positional disorder of one of the –CF3 groups (of the molecule forming the chain along [0001]) is totally eliminated while the –CF3 group disorder remains for the third molecule.
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