Information card for entry 7110211

Structure parameters

• Formula: C16 H20 I2 O2
• Calculated formula: C16 H20 I2 O2
• SMILES: C1CCC[C@@](CI)(O1)O[C@@H](Cc1c(cccc1)I)C=C.C1CCC[C@](CI)(O1)O[C@H](Cc1c(cccc1)I)C=C
• 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: 8.616 ± 0.004 Å
• b: 22.68 ± 0.012 Å
• c: 18.209 ± 0.009 Å
• α: 90°
• β: 96.02 ± 0.006°
• γ: 90°
• Cell volume: 3539 ± 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: 0.0776
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No