Information card for entry 4025903

Structure parameters

• Formula: C22 H19 N O3 S
• Calculated formula: C22 H19 N O3 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N1[C@@H]2[C@H](c3c(C2)cccc3)Oc2c1cccc2.S(=O)(=O)(c1ccc(cc1)C)N1[C@H]2[C@@H](c3c(C2)cccc3)Oc2c1cccc2
• 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: 11.0635 ± 0.0007 Å
• b: 14.2914 ± 0.0009 Å
• c: 12.9073 ± 0.0009 Å
• α: 90°
• β: 114.868 ± 0.002°
• γ: 90°
• Cell volume: 1851.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No