Information card for entry 4029065

Structure parameters

• Formula: C19 H16 O2
• Calculated formula: C19 H16 O2
• SMILES: O=C(CC1/C(=C\c2ccccc2)C(=O)c2c1cccc2)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: 11.2513 ± 0.0011 Å
• b: 16.593 ± 0.002 Å
• c: 8.0237 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1498 ± 0.3 ų
• Cell temperature: 292.36 ± 0.1 K
• Ambient diffraction temperature: 292.36 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1351
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No