Information card for entry 7117727

Structure parameters

• Formula: C25 H26 N2 O4 S
• Calculated formula: C25 H26 N2 O4 S
• SMILES: S(=O)(=O)(N1Cc2n(ccc2C(C1)(C(=C)OC(=O)C)c1ccccc1)C)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: 12.5847 ± 0.0012 Å
• b: 17.5982 ± 0.0016 Å
• c: 20.1268 ± 0.0018 Å
• α: 90°
• β: 92.772 ± 0.002°
• γ: 90°
• Cell volume: 4452.2 ± 0.7 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.118
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No