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Crystal data

By Narendra Babu, A Aisyah Saad, Abdul Rahim, A Shafida Abd Hamid and B Chin Sing Yeap C

Abstract

disorder in main residue; R factor = 0.070; wR factor = 0.165; data-to-parameter ratio = 13.7. The asymmetric unit of title compound, C11H14N2O4, consists of two crystallographically independent molecules (A and B). In each, intramolecular N—H O hydrogen bonds generate S(6) ring motifs. The mean plane of the nitro group forms dihedral angles of 4.5 (3) and 0.5 (3) with the benzene ring in molecules A and B, respectively. In molecule A, there is disorder of the butylamino group which corresponds to an approximate 180 rotation about the N—C(H) bond, forming two sites with refined occupancies of 0.722 (6) and 0.278 (6). Molecule B is similarly disordered but in addition there is further rotational disorder about the C(H)—C(H2) bond giving a ratio of occupancies for three components of 0.42:0.35:0.23. In the crystal structure, intermolecular O— H O hydrogen bonds link molecules into centrosymmetric dimers generating R2 2 (8) ring motifs. The crystal structure is also stabilized by weak intermolecular C—H O interactions. Related literature For the synthesis of bioactive heterocycles using nitro benzoic acid derivatives as the starting materials, see: Burgey et al. (2006); Ishida et al. (2006); Semple et al. (2006); Narendra Babu et al. (2009). For hydrogen-bond graph-set motifs, see: Bernstein et al. (1995). For the stability of the temperature controller used for the data collection, see: Cosier & Glaze

Year: 2009
OAI identifier: oai:CiteSeerX.psu:10.1.1.352.521
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