C8H6N4O5, M(r) = 238.16, monoclinic, P2(1)/n, a = 7.845 (1), b = 6.462 (3), c = 18.920 (4) angstrom, beta = 93.18 (2)degrees, V = 957.7 (5) angstrom3, Z = 4, D(x) = 1.65 g cm-3, lambda(Mo Kalpha) = 0.71069 angstrom, mu = 1.318 cm-1, F(000) = 488, T = 298 K, R = 0.040 for 1052 observed reflections. The configuration around the N(3)=C(4) double bond is E. The packing arrangement is determined by ribbons of intermolecular N-H...O and C-H...O hydrogen bonds linking the molecules in sheets parallel to (204BAR) planes and centrosymmetrically stacked at a distance of approximately 3.2 angstrom. It is shown that the coupling of the sheets is determined by a dipolar interaction between centrosymmetrically related molecules, whose INDO calculated dipole moment amounts to 8.11 D (= 1.69 e angstrom = 27.0 x 10(-30) C m).
STRUCTURE AND CRYSTAL PACKING OF THE ANTIBACTERIAL DRUG 1-([(5-NITRO-2-FURANYL)METHYLENE]AMINO)-2,4-IMIDAZOLIDINEDIONE (NITROFURANTOIN)
BERTOLASI, Valerio;GILLI, Paola;FERRETTI, Valeria;GILLI, Gastone
1993
Abstract
C8H6N4O5, M(r) = 238.16, monoclinic, P2(1)/n, a = 7.845 (1), b = 6.462 (3), c = 18.920 (4) angstrom, beta = 93.18 (2)degrees, V = 957.7 (5) angstrom3, Z = 4, D(x) = 1.65 g cm-3, lambda(Mo Kalpha) = 0.71069 angstrom, mu = 1.318 cm-1, F(000) = 488, T = 298 K, R = 0.040 for 1052 observed reflections. The configuration around the N(3)=C(4) double bond is E. The packing arrangement is determined by ribbons of intermolecular N-H...O and C-H...O hydrogen bonds linking the molecules in sheets parallel to (204BAR) planes and centrosymmetrically stacked at a distance of approximately 3.2 angstrom. It is shown that the coupling of the sheets is determined by a dipolar interaction between centrosymmetrically related molecules, whose INDO calculated dipole moment amounts to 8.11 D (= 1.69 e angstrom = 27.0 x 10(-30) C m).I documenti in SFERA sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
