The crystal structure of 3-methyluracil has been determined ab initio by conventional monochromatic X-ray powder Ê), V 571.45(3) (A Rdiffraction data. The crystal data are: orthorombic, a 6.6294(1), b 13.1816(3), c 6.53938(9) (AÊ 3), space group Pbnm, Z 8. The structure was solved by direct methods and the ®nal Rietveld re®nement converged to p 0.0398, Rwp 0.0528, RBragg 0.0294. The crystal structure exhibits endless chains of planar molecules, connected via head-to-tail N±H´´´O hydrogen bonds.
The crystal structure of 3-methyluracil from X-ray powder diffraction data / Portalone, Gustavo; Ballirano, Paolo; Maras, Adriana. - In: JOURNAL OF MOLECULAR STRUCTURE. - ISSN 0022-2860. - STAMPA. - 608:1(2002), pp. 35-39. [10.1016/s0022-2860(01)00929-2]
The crystal structure of 3-methyluracil from X-ray powder diffraction data
PORTALONE, Gustavo;BALLIRANO, Paolo;MARAS, Adriana
2002
Abstract
The crystal structure of 3-methyluracil has been determined ab initio by conventional monochromatic X-ray powder Ê), V 571.45(3) (A Rdiffraction data. The crystal data are: orthorombic, a 6.6294(1), b 13.1816(3), c 6.53938(9) (AÊ 3), space group Pbnm, Z 8. The structure was solved by direct methods and the ®nal Rietveld re®nement converged to p 0.0398, Rwp 0.0528, RBragg 0.0294. The crystal structure exhibits endless chains of planar molecules, connected via head-to-tail N±H´´´O hydrogen bonds.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.