Crystallographic studies of high-density organic compounds: 4-amino-5-nitrobenzo[1,2-c:3,4-c']bis[1,2,5]oxadiazole 3,8-dioxide

Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxan

“…We attempted to use the same scaling factors for the larger basis set but the reproduction of the frequencies became less accurate. The geometry differences between the two basis sets were small and the calculated structure of benzofuroxan was in good agreement with experimental X-ray 16,17 Ž . data see Table I .…”

Synthesis of polycyclic fused heterocycles based on 4,6-dinitro-1-phenyl-1H-indazole

“…For comparison, the corresponding bond length in 4 amino 5 nitrobenzo[1,2 c:3,4 c´]bis [1,2,5] oxadiazole 3,8 dioxide is 1.226 Å. 19 To sum up, we synthesized a convenient synthon for the design of polycyclic structures based on 4 R 6 nitro 1 phenylindazoles (R = NO 2 and SO 2 Ph) and prepared representatives of tricyclic heteroaromatic systems of the triazole, imidazole, thiadiazole, and pyrazine series, as well as of the furoxan series with the previously unknown combination of substituents.…”

Low-temperature redetermination of benzofurazan 1-oxide

“…For details of the synthesis, see: Terrian et al (1992); Wolthius (1979). For work mentioning the original structure, see: Ammon & Bhattacharjee (1982); Bird (1993); Cerecetto & Gonzá lez (2007); Ojala et al (1999); Ramm et al (1991). Table 1 Selected bond lengths (Å ).…”