Information card for entry 1513117

Structure parameters

• Formula: C17 H17 Br O4
• Calculated formula: C17 H17 Br O4
• SMILES: Br/C=C1/[C@@H]2Cc3ccccc3[C@H]1C(C2)(C(=O)OC)C(=O)OC.Br/C=C1/[C@H]2Cc3ccccc3[C@@H]1C(C2)(C(=O)OC)C(=O)OC
• Title of publication: Lewis acids promoted formal intramolecular [3 + 2] parallel and cross-cycloadditions of cyclopropane 1,1-diesters with allenes.
• Authors of publication: Wang, Zhenjun; Ren, Jun; Wang, Zhongwen
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 5682 - 5685
• a: 12.112 ± 0.005 Å
• b: 8.925 ± 0.004 Å
• c: 15.461 ± 0.007 Å
• α: 90°
• β: 109.235 ± 0.004°
• γ: 90°
• Cell volume: 1578 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0298
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No