Information card for entry 7126568

Structure parameters

• Formula: C21 H16 O3
• Calculated formula: C21 H16 O3
• SMILES: O=C1[C@@]2(C(=C)c3ccccc3[C@H]2C(=O)OC)c2c(C=C1)cccc2.O=C1[C@]2(C(=C)c3ccccc3[C@@H]2C(=O)OC)c2c(C=C1)cccc2
• Title of publication: Gold-catalyzed intermolecular [4+1] spiroannulation via site-selective aromatic C(sp²)-H functionalization and dearomatization of phenol derivatives.
• Authors of publication: Li, Yongfeng; Tang, Zhiqiong; Zhang, Junliang; Liu, Lu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 59
• Pages of publication: 8202 - 8205
• a: 8.1264 ± 0.0001 Å
• b: 13.3342 ± 0.0003 Å
• c: 14.6256 ± 0.0002 Å
• α: 90°
• β: 93.275 ± 0.002°
• γ: 90°
• Cell volume: 1582.23 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0483
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No