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-1) in water/ethanol (1:1, 20 mL) containing 9-MeHxH and 9-MeA (0.15 mmol each) after few days at room temperature. The composition of 2 was established by X-ray crystallographic analysis.
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15
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int = 0.07, 3.75 < θ < 70.31°) were collected on a Bruker SMART 6K CCD area-detector three-circle diffractometer with a Rigaku Rotating Anode by using narrow frames (0.3° in ω) and were corrected empirically (SADABS: G. M Sheldrick, Bruker AXS Inc., Madison, WI, 2000) for absorption.
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SAINT + NT Version 6.04
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17
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0031059866
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int = 0.05, 2.37 < θ < 26.41°) were collected on an Enraf-Nonius Kappa CCD diffractometer. Data reduction and cell refinement were carried out by using the programs DENZO and SCALE-PACK (Z. Otwinowski, W. Minor, Methods Enzymol. 1997, 276, 307).
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19
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24944531936
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4 of 1 displayed rotational disorder over five positions. The hydrogen atoms were either included in geometrically calculated positions and refined with isotropic displacement parameters according to the riding model, or found with difference Fourier synthesis, and refined isotropically. CCDC-265600 and CCDC-265403 (1 and 2) contain the supplementary crystallographic data for this paper. These data can be obtained free of charge from the Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif.
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2 helices, right-handed and antiparallel). External sugar-phosphate chains were selected and optimized by AMBER. In this situation, the nucleobases were frozen (AMBER: W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. Merz, D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, P. A. Kollman, J. Am. Chem. Soc. 1995, 117, 5179).
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