Information card for entry 4025901

Structure parameters

• Formula: C18 H19 N O3 S
• Calculated formula: C18 H19 N O3 S
• SMILES: S(=O)(=O)(N1c2c(cccc2)O[C@H]2[C@H]1CCC2)c1ccc(cc1)C.S(=O)(=O)(N1c2c(cccc2)O[C@@H]2[C@@H]1CCC2)c1ccc(cc1)C
• 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: 10.7629 ± 0.001 Å
• b: 9.5687 ± 0.0009 Å
• c: 16.1405 ± 0.0015 Å
• α: 90°
• β: 104.848 ± 0.002°
• γ: 90°
• Cell volume: 1606.8 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No