Information card for entry 1513114

Structure parameters

• Formula: C17 H18 O4
• Calculated formula: C17 H18 O4
• SMILES: COC(=O)C1(C[C@@H]2C(=C)[C@H]1c1ccccc1C2)C(=O)OC.COC(=O)C1(C[C@H]2C(=C)[C@@H]1c1ccccc1C2)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: 22.456 ± 0.003 Å
• b: 7.854 ± 0.001 Å
• c: 17.884 ± 0.002 Å
• α: 90°
• β: 111.823 ± 0.009°
• γ: 90°
• Cell volume: 2928.2 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No