Information card for entry 4025902

Structure parameters

• Formula: C20 H21 N O3 S
• Calculated formula: C20 H21 N O3 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N1c2c(cccc2)O[C@H]2[C@H]1[C@@H]1CC[C@H]2C1.S(=O)(=O)(c1ccc(cc1)C)N1c2c(cccc2)O[C@@H]2[C@@H]1[C@H]1CC[C@@H]2C1
• Title of publication: Alumina-Supported Cu(II), A Versatile and Recyclable Catalyst for Regioselective Ring Opening of Aziridines and Epoxides and Subsequent Cyclization to Functionalized 1,4-Benzoxazines and 1,4-Benzodioxanes
• Authors of publication: Sukalyan Bhadra; Laksmikanta Adak; Subhas Samanta; A. K. M. Maidul Islam; Manabendra Mukherjee; Brindaban C. Ranu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8533 - 8541
• a: 18.1117 ± 0.0013 Å
• b: 8.9175 ± 0.0006 Å
• c: 21.5176 ± 0.0016 Å
• α: 90°
• β: 98.018 ± 0.002°
• γ: 90°
• Cell volume: 3441.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.321
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No