Information card for entry 4030226

Structure parameters

• Formula: C25 H27 N3 O6
• Calculated formula: C25 H27 N3 O6
• SMILES: C1C[C@@H]2[C@H]3[C@@H](C[C@@H]4[C@H]5[C@@H]([C@@H]6C[C@@H]7[C@H]([C@@H]1C6=C24)C(=O)N(C7=O)C)C(=O)N(C5=O)C)C(=O)N(C3=O)C.C1C[C@H]2[C@@H]3[C@H](C[C@H]4[C@@H]5[C@H]([C@H]6C[C@H]7[C@@H]([C@H]1C6=C24)C(=O)N(C7=O)C)C(=O)N(C5=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: 13.1801 ± 0.0006 Å
• b: 11.6477 ± 0.0005 Å
• c: 13.9929 ± 0.0005 Å
• α: 90°
• β: 90.152 ± 0.003°
• γ: 90°
• Cell volume: 2148.15 ± 0.15 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections: 0.1366
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9606
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No