Information card for entry 4030224

Structure parameters

• Formula: C22 H24 O8
• Calculated formula: C22 H24 O8
• SMILES: C1C[C@@H]2C(=C(CC=C2C2=CCC(=C([C@@H]12)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC.C1C[C@H]2C(=C(CC=C2C2=CCC(=C([C@H]12)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC
• Title of publication: Computational and synthetic studies with tetravinylethylenes.
• Authors of publication: Lindeboom, Erik J.; Willis, Anthony C.; Paddon-Row, Michael N; Sherburn, Michael S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 23
• Pages of publication: 11496 - 11507
• a: 5.2895 ± 0.0003 Å
• b: 25.359 ± 0.002 Å
• c: 15.0712 ± 0.0011 Å
• α: 90°
• β: 98.909 ± 0.005°
• γ: 90°
• Cell volume: 1997.2 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections: 0.1134
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9787
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No