The Structures of Indazolin‐3‐one (=1,2‐Dihydro‐3H‐indazol‐3‐one) and 7‐Nitroindazolin‐3‐one |
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| Authors: | Rosa?M Claramunt Dionisia Sanz Concepción López Elena Pinilla M?Rosario Torres José Elguero Pierre Nioche C?S Raman |
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| Institution: | 1. Departamento de Química Orgánica y Bio‐Orgánica, Facultad de Ciencias, UNED, Senda del Rey 9, E‐28040 Madrid (fax: +34?–?913988372);2. Departamento de Química Inorgánica I, Laboratorio de Difracción de Rayos‐X, Facultad de Ciencias Químicas, UCM, E‐28040 Madrid;3. Instituto de Química Médica, CSIC, Juan de la Cierva 3, E‐28006 Madrid;4. Department of Biochemistry & Molecular Biology, University of Texas Medical School, 6431 Fannin St., Houston, TX 77030, USA |
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| Abstract: | The existence of polymorphism in parent indazolin‐3‐one (=1,2‐dihydro‐3H‐indazol‐3‐one; 1 ) is reported as well as an X‐ray and NMR CPMAS study establishing that its 7‐nitro derivative 2 exists as the 3‐hydroxy tautomer. Absolute shieldings calculated at the GIAO/B3LYP/6‐311++G(d,p) level were used to determine the tautomeric oxo/hydroxy equilibrium in solution, i.e., always the 1H‐indazol‐3‐ol tautomer predominates. |
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| Keywords: | Indazolin‐3‐ones Indazole tautomer X‐Ray crystallography |
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