Information card for entry 4121630

Structure parameters

• Formula: C31 H29 Br O2
• Calculated formula: C31 H29 Br O2
• SMILES: Br[C@H](c1ccccc1)[C@]1(OC[C@](C1)(CO)Cc1ccccc1)c1ccc(cc1)c1ccccc1
• Title of publication: Catalytic Asymmetric Bromoetherification and Desymmetrization of Olefinic 1,3-Diols with C2-Symmetric Sulfides.
• Authors of publication: Ke, Zhihai; Tan, Chong Kiat; Chen, Feng; Yeung, Ying-Yeung
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 15
• Pages of publication: 5627
• a: 6.074 ± 0.003 Å
• b: 8.408 ± 0.003 Å
• c: 24.076 ± 0.011 Å
• α: 92.153 ± 0.01°
• β: 90.801 ± 0.009°
• γ: 92.691 ± 0.012°
• Cell volume: 1227.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1272
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No