Information card for entry 4111896

Structure parameters

• Formula: C23 H25 N3 O6
• Calculated formula: C23 H25 N3 O6
• SMILES: C1(=O)N(C(=O)[C@@H]2C[C@H]3[C@H]4C(=O)N(C(=O)[C@H]4[C@H]4C[C@H]5C(=O)N(C(=O)[C@H]5CC4=C3C[C@H]12)C)C)C.C1(=O)N(C(=O)[C@H]2C[C@@H]3[C@@H]4C(=O)N(C(=O)[C@@H]4[C@@H]4C[C@@H]5C(=O)N(C(=O)[C@@H]5CC4=C3C[C@@H]12)C)C)C
• Title of publication: Practical Synthesis and Diels-Alder Chemistry of [4]Dendralene
• Authors of publication: Alan D. Payne; Anthony C. Willis; Michael S. Sherburn
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 12188 - 12189
• a: 10.9571 ± 0.0001 Å
• b: 10.3401 ± 0.0002 Å
• c: 18.1895 ± 0.0003 Å
• α: 90°
• β: 95.2323 ± 0.001°
• γ: 90°
• Cell volume: 2052.24 ± 0.06 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for all reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections included in the refinement: 0.0382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0484
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No