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. 2019 Jul 23;75(Pt 8):1232–1238. doi: 10.1107/S2056989019010284

Table 4. Summary of inter­action energies (kJ mol−1) calculated for (I).

Contact R (Å) E ele E pol E dis E rep E tot
O1—H1O⋯O1i            
H3A⋯O1i 8.80 −52.3 −12.0 −18.8 72.7 −35.7
H1O⋯C1i            
C10—H10⋯O3ii 8.28 −3.7 −1.4 −9.2 4.9 −9.8
C11—H11⋯O2iii 9.51 −5.8 −1.7 −5.7 5.0 −9.6
O3⋯H2A iv            
(C6–C11)⋯(C6–C11)iv 4.25 −9.4 −1.8 −47.1 28.9 −34.4
H3C⋯C5v            
H2C⋯C7v            
H2C⋯C8v 5.78 −2.1 −0.7 −28.6 18.2 −16.4
C2—H2C⋯(C6–C11)v            

Symmetry codes: (i) Inline graphic + x − y, Inline graphic − x, Inline graphic − z; (ii) Inline graphic − x + y, 4/3 − x, Inline graphic + z; (iii) 4/3 − y, Inline graphic + x − y, Inline graphic + z; (iv) 1 − x, 1 − y, 1 − z; (v) Inline graphic + x − y, − Inline graphic + x, Inline graphic − z.