The crystal structure of diisopropyl phthalide-3-phosphonate has been determined by X-ray crystallography. The cyclic part of the molecule is essentially planar. Of the two -OCH(CH3)(2) groups, one is directed outwards with respect to the ring system, while the other points at one of the carbon atoms of the five-membered ring. A pronounced difference occurs between the two C-O single bonds of the hetero-ring; this can be attributed to the 'background delocalization' phenomenon. Of the two angles based on the C=O double bond, the O=C-O angle is much smaller than the respective O=C-C angle. Two enantiomeric molecules related by a centre of symmetry form cyclic dimers linked by two intermolecular hydrogen bonds. The packing arrangement reveals stacking of the planar skeletons of the molecules along the Z axis. The crystal data are: C14H19O5P, triclinic, P (1) over bar, a = 8.067(3) Angstrom, b = 9.278(3) Angstrom, c = 11.540(3) Angstrom, alpha = 109.14(3)degrees, beta = 105.73(3)degrees, gamma = 97.66(3)degrees, V = 761.6(5) Angstrom(3), Z = 2. (C) 1998 Elsevier Science B.V.
The crystal structure of diisopropyl phthalide-3-phosphonate has been determined by X-ray crystallography. The cyclic part of the molecule is essentially planar. Of the two -OCH(CH3)(2) groups, one is directed outwards with respect to the ring system, while the other points at one of the carbon atoms of the five-membered ring. A pronounced difference occurs between the two C-O single bonds of the hetero-ring; this can be attributed to the 'background delocalization' phenomenon. Of the two angles based on the C=O double bond, the O=C-O angle is much smaller than the respective O=C-C angle. Two enantiomeric molecules related by a centre of symmetry form cyclic dimers linked by two intermolecular hydrogen bonds. The packing arrangement reveals stacking of the planar skeletons of the molecules along the Z axis. The crystal data are: C14H19O5P, triclinic, P (1) over bar, a = 8.067(3) Angstrom, b = 9.278(3) Angstrom, c = 11.540(3) Angstrom, alpha = 109.14(3)degrees, beta = 105.73(3)degrees, gamma = 97.66(3)degrees, V = 761.6(5) Angstrom(3), Z = 2. (C) 1998 Elsevier Science B.V.
X-ray structural investigation on diisopropyl phthalide-3-phosphonate
CONSIGLIO, GIUSEPPE;FAILLA, Salvatore;
1998-01-01
Abstract
The crystal structure of diisopropyl phthalide-3-phosphonate has been determined by X-ray crystallography. The cyclic part of the molecule is essentially planar. Of the two -OCH(CH3)(2) groups, one is directed outwards with respect to the ring system, while the other points at one of the carbon atoms of the five-membered ring. A pronounced difference occurs between the two C-O single bonds of the hetero-ring; this can be attributed to the 'background delocalization' phenomenon. Of the two angles based on the C=O double bond, the O=C-O angle is much smaller than the respective O=C-C angle. Two enantiomeric molecules related by a centre of symmetry form cyclic dimers linked by two intermolecular hydrogen bonds. The packing arrangement reveals stacking of the planar skeletons of the molecules along the Z axis. The crystal data are: C14H19O5P, triclinic, P (1) over bar, a = 8.067(3) Angstrom, b = 9.278(3) Angstrom, c = 11.540(3) Angstrom, alpha = 109.14(3)degrees, beta = 105.73(3)degrees, gamma = 97.66(3)degrees, V = 761.6(5) Angstrom(3), Z = 2. (C) 1998 Elsevier Science B.V.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
