Information card for entry 7110207

Structure parameters

• Formula: C16 H21 Br O4
• Calculated formula: C16 H21 Br O4
• SMILES: BrC[C@@]1(O[C@@H](c2ccc(OC)c(OC)c2)C=C)OCCC1.BrC[C@]1(O[C@H](c2ccc(OC)c(OC)c2)C=C)OCCC1
• 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: 8.3184 ± 0.0019 Å
• b: 10.279 ± 0.002 Å
• c: 19.396 ± 0.004 Å
• α: 90°
• β: 99.917 ± 0.002°
• γ: 90°
• Cell volume: 1633.7 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No