M N11 and also the half-protonated nitrogen atom N 7 of 17 which ensures that

June 15, 2022

M N11 and also the half-protonated nitrogen atom N 7 of 17 which ensures that charge balance is preserved. Therefore, the crystal structure is often a mixture of mono-cations and di-cations of compound 3. The disordered Br- anion (1/2 p molecule of three) and solvent molecules (0.25 DMF per molecule and – H2O per molecu 1 1:1 mixture of mono-cations and di-cations of compound three. The disordered Br anion (1/2 are located inside the PF 05089771 Biological Activity channel in the blur of electron density (Figure four). per molecule of three) and solvent molecules (0.25 DMF per molecule and 1 H2 O per molecule) In structure 1, ribbons are 2-Methoxyestradiol In Vivo formed by density (Figure four). are positioned in the channel from the blur of electronhydrogen bonds in the studied molecule w waterIn structure 1, ribbons (C1,2(4) symbol–according from the studied molecule with Bernst molecules and Br2 are formed by hydrogen bonds towards the graph-set theory of water molecules and Br2 (C1,two(four)ribbons are joined towards the graph-set theory of Bern[31]–Figure 6, Table 2). These symbol–according together by hydrogen bonding, N11 stein Br1 and C24–H24 These ribbons and weaker bonds hydrogen bonding, H11 31]–Figure six, Table 2). Br1 (R2,four(22)),are joined collectively byto C27–H27 N29 (R2,2 N11–H11 interaction (three.241(1) (R2,four(22)), and weaker bonds the layered packing with the stacking Br1 and C24–H24 Br1 furthermore stabilizes to C27–H27 N29 (R2,two(8). The stacking interaction (3.241(1) also stabilizes the layered packing of molecules. Water molecules and bromide ions fill the gaps involving the moleculesmolecules bromide ions fill the gaps between the on the molecules. Water molecules and compound 1, and they line upup along [100][100] direction (Figure 7). 1, and they line along the the path (Figure 7). compound(a)(b)Figure 6. The intermolecular hydrogen bonds in compound 1. (a) Powerful hydrogenhydrogen all Figure six. The intermolecular hydrogen bonds in compound 1. (a) Powerful bonds, (b) bonds, (b) hydrogen bonds. [Symmetry code: (i) x-1, y, z;y, z; (ii)-y, -z2; (iii) -x, –x, -y1, -z1; (iv) -x1, -y hydrogen bonds. [Symmetry code: (i) x-1, (ii) -x, -x, -y, -z2; (iii) y1, -z1; (iv) -x1, -z2.]. -z2.]. -y1,Table two. Robust hydrogen-bond geometry ( for 1. Symmetry codes: (i) x-1, y, z. D–H O1–H1D r2 O1–H1E r2i N11–H11 r1 N26–H26 1 D–H 0.83 (five) 0.74 (six) 0.90 (4) 0.83 (five) H two.47 (5) two.85 (5) two.27 (four) 1.84 (five) D three.263 (3) three.436 (3) 3.169 (3) two.666 (four) D–H 161 (5) 138 (6) 174 (4) 176 (six)In structure two, a robust hydrogen bond, N11–H11 r1, is formed (Figure eight, Table three). Furthermore, the molecule of compound two types a hydrogen bond, C24–H24 31, with the DMF molecule. DMF molecules fill the channel formed along the [010] path (Figure 9).Figure 7. The crystal packing of 1, viewed along the a-axis, exactly where a, b and c denote unit cell axe(b)Components 2021, 14,Figure six. The intermolecular hydrogen bonds in compound 1. (a) Robust hydrogen eight of 17 (b) all bonds, hydrogen bonds. [Symmetry code: (i) x-1, y, z; (ii) -x, -y, -z2; (iii) -x, -y1, -z1; (iv) -x1, -y1, -z2.].9 ofMaterials 2021, 14, x FOR PEER REVIEWTable 2. Robust hydrogen-bond geometry ( for 1. Symmetry codes: (i) x-1, y, z.D–H O1–H1D r2 O1–H1E r2i N11–H11 r1 N26–H26D–H 0.83 (5) 0.74 (6) 0.90 (four) 0.83 (five)H two.47 (five) two.85 (five) 2.27 (four) 1.84 (five)D three.263 (three) 3.436 (3) 3.169 (three) 2.666 (four)D–H 161 (5) 138 (six) 174 (four) 176 (six)In structure two, a robust hydrogen bond, N11–H11 r1, is formed (Figure eight, Table three). Furthermore, the molecule of compound 2 forms a hydrogen bond, C24–H.