Information card for entry 1504129

Structure parameters

• Formula: C20 H20 O7
• Calculated formula: C20 H20 O7
• SMILES: O=C1O[C@@H]2[C@@H](C(=C[C@H]1C=C2C(=O)OC)C(=O)OCC)c1ccc(OC)cc1.O=C1O[C@H]2[C@H](C(=C[C@@H]1C=C2C(=O)OC)C(=O)OCC)c1ccc(OC)cc1
• Title of publication: Phosphine-catalyzed [4 + 3] annulation for the synthesis of highly functionalized bicyclo[3.2.2]nonadienes.
• Authors of publication: Zheng, Suqing; Lu, Xiyan
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 17
• Pages of publication: 3978 - 3981
• a: 6.9331 ± 0.0008 Å
• b: 8.3871 ± 0.0009 Å
• c: 16.424 ± 0.0019 Å
• α: 102.313 ± 0.002°
• β: 91.417 ± 0.002°
• γ: 97.461 ± 0.002°
• Cell volume: 923.81 ± 0.18 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: 0.0638
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No