3.9 Article

Synthesis and characterization of 9-(4-nitrophenyl)3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H) acridinedione and its methoxyphenyl derivative

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JOURNAL OF CHEMICAL CRYSTALLOGRAPHY
卷 35, 期 10, 页码 751-760

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SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s10870-005-3880-2

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crystal structure; conformation; semiempirical; hydrogen bondings; acridinediones

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9-(4-Nitrophenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H) acridinedione (NTHA) crystallizes in orthorhombic space group P2(1)2(1)2(1) with a = 5.9716(1) angstrom, b = 18.0476(3) angstrom, c = 19.2445(2) angstrom, V = 2074.04(5) angstrom(3), Z = 4, D-cal = 1.263 Mg m(-3) and R = 0.0521 (wR = 0.1326) for 4078 observed reflections. 9-(4-Nitrophenyl)-10-(4-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H) acridinedione NMTHA, crystallizes in monoclinic space group P2(1)/c with a = 15.669(5) angstrom, b = 10.652(4) angstrom, c = 18.337(6) angstrom, beta = 108.25(1)degrees, V = 2906.66(2) angstrom(3), Z = 4, D-cal = 1.245 Mg m(-3) and R = 0.0725 (wR = 0.1847) for 5105 observed reflections. The experimental values are compared with the theoretical values calculated based on the semiemperical methods. The structures are stabilized by N-H center dot center dot center dot O and C-H center dot center dot center dot O types of intermolecular interactions in addition to van der Waals forces.

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