<p>Crystal Structure of 7,11-bis(2,4-dichlorophenyl)-2,4- dimethyl-2,4-diazaspiro[5.5]undecane -1,3,5,9-tetraone and its computational studies MOHAMMAD SHAHIDUL ISLAMa, ASSEM BARAKATa,c,*, ABDULLAH MOHAMMED AL-MAJIDa, SAIED M SOLIMANb,c, HAZEM A GHABBOURd,e and HOONG-KUN FUNd,f aDepartment of Chemistry, College of Science, King Saud University, P. O. Box 2455, Riyadh 11451, Saudi Arabia bDepartment of Chemistry, Rabigh College of Science and Art, King Abdulaziz University, P. O. Box 344, Rabigh 21911, Saudi Arabia cDepartment of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, Alexandria 21321, Egypt dDepartment of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia eDepartment of Medicinal Chemistry, Faculty of Pharmacy, Mansoura University, Mansoura 35516, Egypt fX-Ray Crystallography Unit, School of Physics, UniversitiSains Malaysia, Penang, 11800 Malaysia</p><p>.(e-mail: [email protected] (A.B</p><p> for Correspondence*</p><p>Table of contents</p><p>Figure S1. The correlation graphs between calculated and observed .geometrical parameters of the studied compound Figure S2. 1H NMR of the title compound Figure S3. 13C NMR of the title compound Figure S4. IR of the title compound Table S1. Hydrogen bonding information (Å, °) of the title compound</p><p>Table S2. The calculated chemical shifts δ(ppm) of the studied compound using .GIAO method Figure S1. The correlation graphs between calculated and observed geometrical .parameters of the studied compound</p><p>Figure S2: 1HNMR of the title compound Figure S3: 13CNMR of the title compound Figure S4: IR of the title compound</p><p>(° ,Table S1 Hydrogen-bond information (Å D—H···A D···A H···A D—H D—H···A 137.00 (4)3.309 2.5300 0.9800 C7—H7A···O1i 148.00 (3)3.604 2.7400 0.9700 C10—H10B···Cl2ii 128.00 (3)3.243 2.5600 0.9600 C23—H23C···O4iii .Symmetry codes: (i) −x, −y+1, −z+1; (ii) x, y−1, z; (iii) −x, −y+1, −z+2</p><p>Table S2. The calculated chemical shifts δ(ppm) of the studied compound using GIAO .method</p><p>(δexp.(ppm (δcalc (ppm Atom (δexp.(ppm (δcalc (ppm Atom 7.38 7.28 H 13 134.0 149.79 C 11 7.13 7.02 H 16 130.5 136.19 C 12 7.16 7.24 H 18 133.0 148.93 C 14 4.69 4.48 H 21 127.8 132.48 C 15 2.59 2.20 H 23 129.9 135.08 C 17 3.42 3.37 H 24 131.9 143.24 C 19 3.42 3.37 H 27 43.6 53.32 C 20 2.59 2.20 H 28 45.2 49.57 C 22 4.69 4.48 H 30 205.6 207.54 C 25 7.38 7.28 H 38 45.2 49.57 C 26 7.13 7.02 H 41 43.6 53.32 C 29 7.16 7.24 H 43 57.4 64.36 C 31 3.26 4.48 H 45 169.4 178.77 C 32 3.26 2.60 H 46 149.6 155.27 C 33 3.26 2.60 H 47 169.9 173.99 C 34 2.96 4.05 H 49 131.9 143.24 C 35 2.96 2.19 H 50 134.0 149.79 C 36 2.96 2.19 H 51 130.5 136.19 C 37 133.0 148.93 C 39 127.8 132.48 C 40 129.9 135.08 C 42 28.7 29.26 C 44 29.1 29.75 C 48 </p>