Information card for entry 4023827

Structure parameters

• Formula: C20 H18 O2
• Calculated formula: C20 H18 O2
• SMILES: c1(cc(c2ccccc2c1C(=O)c1cc(cc(c1)C)C)O)C
• Title of publication: Gold-Catalyzed Hydrative Carbocyclization of 1,5- and 1,6-Diyn-3-ones via an Oxygen Transfer Process
• Authors of publication: Jhih-Meng Tang; Ting-An Liu; Rai-Shung Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8479 - 8483
• a: 12.6923 ± 0.0012 Å
• b: 7.6668 ± 0.0008 Å
• c: 16.0441 ± 0.0016 Å
• α: 90°
• β: 110.12 ± 0.002°
• γ: 90°
• Cell volume: 1466 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0991
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No