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Low-temperature redetermination of 4-chloro-2-[tris(hydroxymethyl)methyliminomethyl]phenol as zwitterionic 4-chloro-2-[tris(hydroxymethyl)methyliminiomethyl]phenolate
The title Schiff base, C(11)H(14)ClNO(4), originally refined as a neutral molecule [Chumakov, Antosyak, Mazus, Tsapkov & Samus (2000), Crystallogr. Rep. 45, 945–950], is interpreted as a zwitterionic compound. There are two independent zwitterions in the asymmetric unit. Five of the six hydro...
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2008
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2960041/ https://www.ncbi.nlm.nih.gov/pubmed/21581423 http://dx.doi.org/10.1107/S160053680803866X |
Sumario: | The title Schiff base, C(11)H(14)ClNO(4), originally refined as a neutral molecule [Chumakov, Antosyak, Mazus, Tsapkov & Samus (2000), Crystallogr. Rep. 45, 945–950], is interpreted as a zwitterionic compound. There are two independent zwitterions in the asymmetric unit. Five of the six hydroxy groups of the –CH(2)OH fragments are disordered. In one zwitterion, two are disordered over three sites [0.53 (1):0.33 (1):0.14 (1) and 0.65 (1):0.18 (1):0.17 (1)] and the third over two sites [0.66 (1):0.34 (1)]. In the second zwitterion, two are disordered over two sites [0.84 (1):0.16 (1) and 0.83 (1):0.17 (1)] and the third hydroxy group is ordered. |
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