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Table 2 Hydrogen bonding geometry for CytNit and 5FcytNit

From: Solid-phase molecular recognition of cytosine based on proton-transfer reaction. Part II. supramolecular architecture in the cocrystals of cytosine and its 5-Fluoroderivative with 5-Nitrouracil

D--H···A D--H (Å) H···A(Å) D···A(Å) D--H···A(°)
CytNit
N1--H1···O3ai 0.94 (5) 1.88 (5) 2.780 (4) 161 (4)
N2--H2a···O1a 0.95 (4) 1.89 (4) 2.830 (4) 172 (3)
N2--H2b···O2a 0.96 (3) 1.92 (3) 2.848 (3) 164 (3)
N2--H2b···O4a 0.96 (3) 2.29 (3) 2.829 (4) 115 (3)
N3--H3+···N3a 0.99 (5) 1.85 (5) 2.837 (3) 175 (2)
N9--H9···O6w 0.84 (3) 1.96 (3) 2.795 (4) 175 (3)
N1a--H1a···O3ii 0.95 (4) 1.88 (5) 2.790 (4) 157 (4)
N2a--H21a···O1 0.93 (4) 1.96 (4) 2.876 (4) 171 (3)
N2a--H21b···O2 0.89 (3) 1.96 (3) 2.830 (4) 165 (3)
N2a--H21b···O4 0.89 (3) 2.36 (3) 2.869 (4) 117 (2)
N9a--H9a···O7w 1.00 (4) 1.75 (4) 2.744 (4) 176 (4)
N11a--H11a···N11iii 0.99 (3) 1.70 (4) 2.686 (3) 176 (3)
O6w--H61···O1aiv 0.84 (5) 2.02 (5) 2.858 (4) 171 (5)
O6w--H62···O5aiv 0.85 (5) 2.43 (5) 3.271 (4) 170 (5)
O7w--H71···O1v 0.86 (5) 2.02 (5) 2.878 (4) 175 (5)
O7w--H72···O5v 0.80 (5) 2.41 (5) 3.199 (4) 168 (6)
5FcytNit
N11--H11···N3 1.00 (6) 1.80 (6) 2.763 (7) 162 (5)
N9--H9···O1vi 0.88 (8) 1.80 (8) 2.670 (7) 174 (7)
N2--H2a···O3 0.87 (8) 2.27 (8) 3.104 (7) 161 (8)
N2--H2b···O7w 0.71 (9) 2.27 (9) 2.964 (9) 167 (10)
N1--H1···O2vii 0.86 (7) 2.03 (7) 2.881 (7) 171 (5)
O6w--H6a···O2 0.89 (2) 1.93 (4) 2.801 (7) 167 (14)
O6w--H6b···O6wviii 0.89 (2) 1.92 (8) 2.723 (5) 151 (14)
O7w--H7a···O7wix 0.89 (2) 2.07 (4) 2.935 (9) 164 (12)
O7w--H7b···O6wx 0.88 (2) 2.33 (4) 3.189 (12) 166 (12)
  1. Symmetry code(s): (i) x, -y-1/2, z-1/2; (ii) x, -y+1/2, z+1/2; (iii) x, y, z+1; (iv) x, -y+1/2, z-1/2; (v) x, -y-1/2, z+1/2; (vi) x-1/2, -y+1/2, z-3/2; (vii) x+1/2, -y+1/2, z+3/2; (viii) x, -y, z+1/2; (ix) x, -y+1, z-1/2; (x) x-1/2, -y+1/2, z-1/2.