Information card for entry 4028763

Structure parameters

• Formula: C15 H14 O3
• Calculated formula: C15 H14 O3
• SMILES: O1[C@@H]2[C@@H]3C(=C\C(=O)OCC)/[C@@H]3[C@H]1c1c2cccc1
• Title of publication: Palladacycle-Catalyzed Methylenecyclopropanation of Bicyclic Alkenes with Propiolates
• Authors of publication: Dong-Liang Mo; Teng Yuan; Chang-Hua Ding; Li-Xin Dai; Xue-Long Hou
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11470 - 11476
• a: 7.471 ± 0.006 Å
• b: 9.498 ± 0.007 Å
• c: 9.667 ± 0.007 Å
• α: 77.39 ± 0.014°
• β: 70.626 ± 0.013°
• γ: 86.718 ± 0.014°
• Cell volume: 631.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No