Information card for entry 4029064

Structure parameters

• Formula: C20 H18 O2
• Calculated formula: C20 H18 O2
• SMILES: O=C1/C(=C/c2ccc(cc2)C)[C@@H](c2ccccc12)CC(=O)C
• Title of publication: Gold-catalyzed tandem [3,3]-propargyl ester rearrangement leading to (E)-1H-inden-1-ones.
• Authors of publication: Wang, Li-Jing; Zhu, Hai-Tao; Wang, An-Qi; Qiu, Yi-Feng; Liu, Xue-Yuan; Liang, Yong-Min
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 1
• Pages of publication: 204 - 212
• a: 5.5429 ± 0.0006 Å
• b: 8.4278 ± 0.0009 Å
• c: 34.013 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1588.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No