THE CRYSTAL-STRUCTURE OF 5-BROMO-7-NITROINDOLINE

The crystal structure of the title compound, BrC8H7N2O2, (BNI hereafte r) has been determined from three - dimensional X-ray diffraction data . The structure is orthorhombic, P2(1)2(1)2(1), with a = 4.077(1) angs trom, b = 8.072(1) angstrom, c = 26.282(4) angstrom, V = 864.9(5) angs trom3 and Z = 4. The structure was solved by direct methods and refine d by full-matrix least-squares calculations to a final residual of 0.0 39 for 631 observed reflections [I greater-than-or-equal-to 3sigma(I)] . The molecule consists of an indole ring with a Br atom bound at posi tion 5 and a nitro group at position 7. The least-squares planes of th e six and five membered rings form an angle of 4.1(4) degrees. Br is c oplanar with the six membered ring, since it deviates from that by 0.0 89(16) angstrom, and the N atom from the nitro group coincides with th e plane of the five membered ring, since it deviates from that by 0.05 9(24) angstrom. All bond distances and angles show no significant devi ation from standard values.