Information card for entry 7110209

Structure parameters

• Formula: C21 H24 O5 S
• Calculated formula: C21 H24 O5 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)C[C@H]1CO[C@@]2(C1)CCCO2.Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)C[C@@H]1CO[C@]2(C1)CCCO2
• 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: 11.215 ± 0.018 Å
• b: 9.284 ± 0.015 Å
• c: 19.41 ± 0.03 Å
• α: 90°
• β: 90.341 ± 0.019°
• γ: 90°
• Cell volume: 2021 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2024
• Residual factor for significantly intense reflections: 0.1031
• Weighted residual factors for significantly intense reflections: 0.2647
• Weighted residual factors for all reflections included in the refinement: 0.3007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No