Information card for entry 4072105

Structure parameters

• Formula: C21 H22 O2
• Calculated formula: C21 H22 O2
• SMILES: CC(=O)C1(C(=O)C)[C@H]2CC=C[C@@H]3[C@H]2C(=Cc2c3cc(C)cc2)C1.CC(=O)C1(C(=O)C)[C@@H]2CC=C[C@H]3[C@@H]2C(=Cc2c3cc(C)cc2)C1
• Title of publication: Facile Synthesis of Carbotetracycles via Gold(I)-Catalyzed Cyclization of Unactivated Cyclic 1-Aryl-6,8-dien-1-ynes
• Authors of publication: Yeh, Ming-Chang P.; Tsao, Wen-Cheng; Lee, Bo-Jen; Lin, Tzu-Ling
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 20
• Pages of publication: 5326
• a: 10.6786 ± 0.0018 Å
• b: 6.8771 ± 0.0012 Å
• c: 22.698 ± 0.004 Å
• α: 90°
• β: 96.615 ± 0.004°
• γ: 90°
• Cell volume: 1655.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No