Information card for entry 7117728

Structure parameters

• Formula: C31 H29 N2 O6 S2
• Calculated formula: C31 H29 N2 O6 S2
• SMILES: C(C1=C(Cc2c1cccc2)OC(=O)C)N(S(=O)(=O)C1C=CC(C=C1)C)Cc1n(S(=O)(=O)c2ccc(cc2)C)ccc1
• 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: 18.1593 ± 0.0016 Å
• b: 10.1358 ± 0.0009 Å
• c: 15.6691 ± 0.0013 Å
• α: 90°
• β: 91.647 ± 0.002°
• γ: 90°
• Cell volume: 2882.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.1249
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No