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X-ray crystal structure analysis of 5-bromospiro[indoline-3,7'-pyrano[3,2-C:5,6-C']dichromene]-2,6',8'-trione
Varun Sharma (1) , Bubun Banerjee (2) , Gurpreet Kaur (3) , Vivek Kumar Gupta (4,*)
(1) Department of Physics, University of Jammu, Jammu Tawi-180006, India
(2) Department of Chemistry, Indus International University, V.P.O Bathu, Distt. Una, Himachal Praesh- 174301, India
(3) Department of Chemistry, Indus International University, V.P.O Bathu, Distt. Una, Himachal Praesh- 174301, India
(4) Department of Physics, University of Jammu, Jammu Tawi-180006, India
(*) Corresponding Author
Received: 27 Jan 2021 | Revised: 27 Feb 2021 | Accepted: 07 Mar 2021 | Published: 30 Jun 2021 | Issue Date: June 2021
An analog of spirooxindole[pyrano-bis-2H-l-benzopyran] derivatives namely 5-bromospiro [indoline-3,7'-pyrano[3,2-c:5,6-c']dichromene]-2,6',8'-trione was synthesized via one-pot pseudo three-component reaction of one equivalent of 5-bromoisatin and two equivalents of 4-hydroxycoumarin using mandelic acid as a naturally occurring organo catalyst in aqueous ethanol under reflux conditions. The synthesized compound was characterized by FT-IR, 1H NMR, 13C NMR, and HRMS data. Crystal structure was determined by using single X-ray crystallography technique. It was found that the crystals are triclinic with space group P-1, C108H60Br4N4O29S2: a = 11.8333(6) Å, b = 12.8151(6) Å, c = 17.1798(8) Å, α = 77.317(4)°, β = 74.147(4)°, γ = 66.493(5)°, V = 2280.0(2) Å3, Z = 1, T = 149.99(10) K, μ(MoKα) = 1.902 mm-1, Dcalc = 1.647 g/cm3, 11545 reflections measured (3.836° ≤ 2Θ ≤ 50.998°), 8310 unique (Rint = 0.0488, Rsigma = 0.0875) which were used in all calculations. The final R1 was 0.0622 (I > 2σ(I)) and wR2 was 0.1994 (all data). The crystal structure was solved by direct methods and refined by full-matrix least-squares procedure to a final R-value of 0.0622 for 6264 observed reflections. The crystal structure was stabilized by an elaborate system of N-H···O, O-H···O, C-H···π, and π···π interactions involving solvent molecules to form supramolecular structure.
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DOI Link: https://doi.org/10.5155/eurjchem.12.2.187-191.2086
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