Information card for entry 4030223

Structure parameters

• Formula: C20 H22 N2 O4
• Calculated formula: C20 H22 N2 O4
• SMILES: C1C[C@@H]2[C@H]3[C@@H](CC=C2C2=CC[C@@H]4[C@H]([C@@H]12)C(=O)N(C4=O)C)C(=O)N(C3=O)C.C1C[C@H]2[C@@H]3[C@H](CC=C2C2=CC[C@H]4[C@@H]([C@H]12)C(=O)N(C4=O)C)C(=O)N(C3=O)C
• 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: 22.0688 ± 0.0004 Å
• b: 6.4813 ± 0.0001 Å
• c: 25.2718 ± 0.0005 Å
• α: 90°
• β: 104.499 ± 0.0008°
• γ: 90°
• Cell volume: 3499.62 ± 0.11 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections: 0.1
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No