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Supporting InformationIron(III)-catalyzed aerobic dioxygenation of Styrenes Using N-
hydroxyphthalimide and N-hydroxybenzotriazole
Raghunath Bag, Dinabandhu Sar, and Tharmalingam Punniyamurthy*
Department of Chemistry, Indian Institute of Technology Guwahati, Guwahati 781039, India.
Table of Contents
1 Crystal Structure and Data of 5i S2
2 NMR (1H and 13C) Spectra S3-S88
Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.This journal is © The Royal Society of Chemistry 2016
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Crystal Structure and Data of 5i
Figure 1.ORTEP diagram of 2-(2-hydroxy-2-phenylcyclohexyloxy)isoindoline-1,3-dione 5i with
50% ellipsoid. H-Atoms are omitted for clarity (CCDC 1431312).
Identification code 5iEmpirical formula C20H19NO4Formula weight 337.36Crystal habit, colour Needle / colorlessCrystal size, mm3 0.32 x 0.24 x 0.12Temperature, T/K 298 (2) Wavelength, λ/Å 0.71073 Crystal system monoclinicSpace group ‘C c'Unit cell dimensions a = 14.19(3)Å
b = 16.50(3)Å c = 7.736(15)Åα = γ = 90.00°,β = 101.18(3)
Volume, V/Å3 1776(6)Z 4Calculated density, Mg·m3 1.261Absorption coefficient, µ/mm1 0.088F(000) 712 range for data collection 2.94 to 25.00°Limiting indices –17 ≤ h ≤ 17, –18 ≤ k ≤ 19, –9 ≤ l ≤ 9Reflection collected / unique 2990 / 2404 [R(int) = 0.0397]Completeness to 99.1 % ( = 25.25°)Max. and min. transmission 0.975 and 0.989Refinement method SHELXL-97 (Sheldrick, 1997)'Data / restraints / parameters 2990/2/ 230Goodnessoffit on F2 1.045Final R indices [I>2sigma(I)] R1 = 0.0449, wR2 = 0.1044R indices (all data) R1 = 0.0642, wR2 = 0.1269
