Information card for entry 1553009

Structure parameters

• Formula: C22 H18 Br2 O4
• Calculated formula: C22 H18 Br2 O4
• SMILES: Brc1ccc([C@]2([C@H]3[C@@H]2[C@H]2[C@@H]3[C@]2(C(=O)OC)c2ccc(Br)cc2)C(=O)OC)cc1
• Title of publication: Copper(i)-catalyzed enantioselective hydroboration of cyclopropenes: facile synthesis of optically active cyclopropylboronates
• Authors of publication: Tian, Bing; Liu, Qiang; Tong, Xiaofeng; Tian, Ping; Lin, Guo-Qiang
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 9
• Pages of publication: 1116
• a: 5.9442 ± 0.001 Å
• b: 6.7813 ± 0.0011 Å
• c: 13.014 ± 0.002 Å
• α: 91.341 ± 0.003°
• β: 92.608 ± 0.003°
• γ: 105.719 ± 0.003°
• Cell volume: 504.1 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No