Information card for entry 4030228

Structure parameters

• Formula: C20 H22 N2 O4
• Calculated formula: C20 H22 N2 O4
• SMILES: C1C=C2[C@H](C[C@H]3[C@@H](C2(C=C)C=C)C(=O)N(C3=O)C)[C@H]2[C@@H]1C(=O)N(C)C2=O
• 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: 7.4676 ± 0.0002 Å
• b: 6.9456 ± 0.0001 Å
• c: 17.1815 ± 0.0004 Å
• α: 90°
• β: 102.013 ± 0.0011°
• γ: 90°
• Cell volume: 871.64 ± 0.03 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for all reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No