Information card for entry 7110210

Structure parameters

• Formula: C21 H24 O5 S
• Calculated formula: C21 H24 O5 S
• SMILES: C1CC[C@@]2(C[C@@H](CO2)Cc2ccc(cc2)OS(=O)(=O)c2ccc(cc2)C)O1.C1CC[C@]2(C[C@H](CO2)Cc2ccc(cc2)OS(=O)(=O)c2ccc(cc2)C)O1
• Title of publication: Nickel-mediated stereocontrolled synthesis of spiroketals via tandem cyclization-coupling of beta-bromo ketals and aryl iodides
• Authors of publication: Yu Peng; Xiao-Bo Xu; Jian Xiao; Ya-Wen Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 472
• a: 11.137 ± 0.011 Å
• b: 9.246 ± 0.009 Å
• c: 18.976 ± 0.018 Å
• α: 90°
• β: 90.813 ± 0.011°
• γ: 90°
• Cell volume: 1954 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.2005
• Residual factor for significantly intense reflections: 0.119
• Weighted residual factors for significantly intense reflections: 0.3704
• Weighted residual factors for all reflections included in the refinement: 0.44
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No