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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.