Information card for entry 7117755

Structure parameters

• Formula: C25 H28 N2 O3 S
• Calculated formula: C25 H28 N2 O3 S
• SMILES: S(=O)(=O)(NC(C(=O)c1ccccc1)c1ccc(N(CC)CC)cc1)c1ccc(cc1)C
• Title of publication: An iodine(III) mediated oxidative rearrangement of enamines: efficient synthesis of alpha-amino ketones
• Authors of publication: Dongari Yadagiri; Pazhamalai Anbarasan
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14203
• a: 10.9399 ± 0.0018 Å
• b: 21.02 ± 0.004 Å
• c: 20.547 ± 0.004 Å
• α: 90°
• β: 98.769 ± 0.006°
• γ: 90°
• Cell volume: 4669.7 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.081
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No