Information card for entry 4121629

Structure parameters

• Formula: C25 H21 Br N2 O7
• Calculated formula: C25 H21 Br N2 O7
• SMILES: Br[C@@H]([C@]1(OC[C@@H](COC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)C1)c1ccccc1)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: 5.637 ± 0.0004 Å
• b: 18.6216 ± 0.0015 Å
• c: 21.6252 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2270 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No