Information card for entry 4029062

Structure parameters

• Formula: C19 H15 Cl O2
• Calculated formula: C19 H15 Cl O2
• SMILES: Clc1ccc(/C=C2\C(c3ccccc3C2=O)CC(=O)C)cc1
• 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: 5.9699 ± 0.0003 Å
• b: 8.9969 ± 0.0006 Å
• c: 28.9795 ± 0.0015 Å
• α: 90°
• β: 95.309 ± 0.006°
• γ: 90°
• Cell volume: 1549.83 ± 0.15 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: 0.0721
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No