Information card for entry 4023213

Structure parameters

• Formula: C28 H33 N O3
• Calculated formula: C28 H33 N O3
• SMILES: O=C1N(C(=O)[C@@H]2[C@H]1CC(=C1[C@@H]2C2(OC1)CCCCC2)C=C1CCCCC1)c1ccccc1.O=C1N(C(=O)[C@H]2[C@@H]1CC(=C1[C@H]2C2(OC1)CCCCC2)C=C1CCCCC1)c1ccccc1
• Title of publication: PdCl~2~/NaI-Catalyzed Homodimeric Coupling-Cyclization Reaction of 2,3-Allenols: An Efficient Synthesis of 4-(1',3'-Dien-2'-yl)-2,5-dihydrofuran Derivatives
• Authors of publication: Youqian Deng; Yihua Yu; Shengming Ma
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 585 - 589
• a: 16.051 ± 0.006 Å
• b: 13.024 ± 0.005 Å
• c: 11.211 ± 0.004 Å
• α: 90°
• β: 97.815 ± 0.008°
• γ: 90°
• Cell volume: 2322 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1165
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1807
• Weighted residual factors for all reflections included in the refinement: 0.2082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No