Premium
The crystal and molecular structure of 6‐oxadihydrouracil
Author(s) -
Venkatasubramian K.,
Majeste R. J.,
Trefonas L. M.
Publication year - 1975
Publication title -
journal of heterocyclic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.321
H-Index - 59
eISSN - 1943-5193
pISSN - 0022-152X
DOI - 10.1002/jhet.5570120416
Subject(s) - chemistry , ring (chemistry) , crystallography , crystal structure , molecule , hydrogen bond , unit (ring theory) , crystal (programming language) , tetrahedron , group (periodic table) , planar , molecular geometry , mathematics , mathematics education , computer graphics (images) , organic chemistry , computer science , programming language
The crystal and molecular structure of 6‐oxadihydrouracil (C 3 H 4 N 2 O 3 ) has been determined by single crystal x‐ray diffraction techniques. The compound crystallizes in the space group P2 1 2 1 2 1 with four molecules in a unit cell of dimensions: a = 5.106(1)Å, b = 12.461(2)Å and c = 7.112(1)Å. The structure was solved by direct methods and refined to a final value of R = 0.052. The oxauracil ring is non‐planar with the C5 atom assuming tetrahedral geometry and the ring oxygen having oxazinal distances and angle (C‐O = 1.43 2 Å, N‐O = 1.40 8 Å, and CON angle of 109.0°). The usual hydrogen bonding patterns associated with the uracil ring are absent in this compound.