Information card for entry 1560126

Structure parameters

• Formula: C25 H18 O2
• Calculated formula: C25 H18 O2
• SMILES: O=C(O)/C(=C/c1ccccc1)c1c2c(ccc1c1ccccc1)cccc2
• Title of publication: Facile synthesis of axially chiral styrene-type carboxylic acids via palladium-catalyzed asymmetric C‒H activation
• Authors of publication: Yang, Chi; Wu, Tian-Rui; Li, Yan; Wu, Bing-Bing; Jin, Ruo-Xing; Hu, Duo-Duo; Li, Yuan-Bo; Bian, Kang-Jie; Wang, Xi-Sheng
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3726 - 3732
• a: 8.6935 ± 0.0002 Å
• b: 11.1218 ± 0.0002 Å
• c: 12.2142 ± 0.0002 Å
• α: 87.376 ± 0.001°
• β: 70.785 ± 0.002°
• γ: 81.619 ± 0.001°
• Cell volume: 1103.26 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No