Information card for entry 4025853

Structure parameters

• Formula: C25 H27 N O2
• Calculated formula: C25 H27 N O2
• SMILES: O=C1N(C(=O)[C@H]2[C@@H]1[C@H](C=C(C2)c1ccccc1)CC(C)(C)C)c1ccccc1.O=C1N(C(=O)[C@@H]2[C@H]1[C@@H](C=C(C2)c1ccccc1)CC(C)(C)C)c1ccccc1
• Title of publication: Synthesis of 4-Aryl- and 4-Alkyl-2-silyl-1,3-butadienes and Their Diels-Alder/Cross-Coupling Reactions
• Authors of publication: Christopher S. Junker; Mark E. Welker; Cynthia S. Day
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8155 - 8165
• a: 11.975 ± 0.003 Å
• b: 16.248 ± 0.004 Å
• c: 21.172 ± 0.006 Å
• α: 90°
• β: 95.843 ± 0.004°
• γ: 90°
• Cell volume: 4098 ± 1.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 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: 0.2093
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.2255
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No