Information card for entry 7117722

Structure parameters

• Formula: C17 H15 N O2 S
• Calculated formula: C17 H15 N O2 S
• SMILES: S(=O)(=O)(n1ccc(c1)c1ccccc1)c1ccc(cc1)C
• Title of publication: A gold-catalyzed 1,2-acyloxy migration/intramolecular cyclopropanation/ring enlargement cascade: syntheses of medium-sized heterocycles
• Authors of publication: Yin-Wei Sun; Xiang-Ying Tang; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 13937
• a: 6.2454 ± 0.001 Å
• b: 7.9709 ± 0.0013 Å
• c: 30.185 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1502.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No