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• W2016288237 abstract "M r = 333-40, monoclinic, P21/c, a = 9.907 (5), b = 21-962 (7), c = 7.994 (2) ,~, f l= 100.73 (3) °, V = 1709 (1)A 3, Z = 4, D m ---1.275 (5), D x = 1.296(1) M g m -3, CuKa , 2 = 1 . 5 4 1 8 A , /1= 0-699 mm -1, F(000) = 712, T = 295 K, R = 0.057 for 1097 observed reflections. The adenine molecule is neutral and this feature is reflected in the geometry of the pyrimidine ring, in comparison with protonated molecules. There is an overlap of adenine with N-methyl-2-pyrrolidone but none between adenine molecules. A net of hydrogen bonds, forming adenine dimers, is found in the structure. Introduction. The crystal and molecular structure of the title compound has been determined as part of a study of the transfer of energy and information in nucleic acids and their components. Single crystals serve as a model for the interpretation of the results obtained by various methods of low-temperature reflection and emission spectroscopy for polynucleotides, carried out at the Institute of Physics, Charles University, Praha. This communication is a continuation of our studies concerned with the structures of adeninium sulfate (Langer & Huml, 1978a), adenine hydrobromide hemihydrate (Langer & Huml, 1978b), adeninium hemisulfate hydrate (Langer, Huml & Lessinger, 1978) and adeninium phosphate (Langer, Huml & Zachov~., 1979). Experimental. Crystals grown from twice-recrystallized adenine (Lachema) and redistilled N-methyl-2-pyrrolidone by cooling in a special crystallizer. Starting temperature of saturated solution was 295 K, the final was (after one to two weeks) 277 K; a seed crystal was used. Single crystals were colourless plates with max. dimensions 12 × 9 × 4 mm. They are unstable in air and within minutes transmute into amorphous adenine. Their lifetime is much longer in N-methyl-2-pyrrolidone atmosphere. Molecular formula confirmed by elemental analysis and purity by HPLC method. D m by flotation in bromoform/N-methyl-2-pyrrolidone mixture. Cell dimensions refined from setting angles of 25 reflections with 1 1 . 9 1.96 tr~ regarded as observed. Correction for Lorentz and polarization factors, not for absorption. Phase problem solved by direct methods using MULTAN78 (Main, Hull, Lessinger, Germain, Declercq & Woolfson, 1978), taking advantage of knowledge of geometry of molecules in structure. Best E map clearly revealed positions of all non-H atoms. Refinement based on I F I ' s by full-matrix least squares using SHELX76 (Sheldrick, 1976). During refinement one reflection, 102, apparently suffering from secondary extinction was excluded. H atoms in calculated positions. Refinement (anisotropic for non-H and isotropic for H atoms) stopped when max. A/a < 0.15. 309 parameters refined. Final R = 0.0566, wR = 0.0597 for observed reflections, w = [cr~ + (0.02F)21-1, o r from counting statistics. Final Ap map shows no significant feature, max. 0.16 and m i n . 0 . 3 0 e t k -3. Atomic scattering factors from International Tables for X-ray Crystallography (1974). Discussion. The numbering scheme, bond distances and bond angles and their e.s.d.'s are given in Fig. 1. The fractional atomic coordinates and Bcq values for non-H atoms are given in Table 1.* The molecule of adenine can be considered planar as indicated by a 2 '2 test, * Lists of structure factors, anisotropic thermal parameters, H-atom coordinates, some bond angles involving H atoms and weighted-mean-plane tables have been deposited with the British Library Lending Division as Supplementary Publication No. SUP 39692 (15 pp.). Copies may be obtained through The Executive Secretary. International Union of Crystallography. 5 Abbey Square, Chester CH 1 2HU. England. 0108-2701/84/122080-03501.50 © 1984 International Union of Crystallography V. LANGER, K. HUML AND J. ZACHOVA 2081" @default.
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• W2016288237 title "Structure of the 1/2 complex of adenine and N-methyl-2-pyrrolidone, C5H5N5.2C5H9NO" @default.
• W2016288237 doi "https://doi.org/10.1107/s0108270184010702" @default.
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