Information card for entry 7245475

Structure parameters

• Chemical name: 9-benzyl-9H-xanthene
• Formula: C20 H16 O
• Calculated formula: C20 H16 O
• SMILES: O1c2c(C(Cc3ccccc3)c3c1cccc3)cccc2
• Title of publication: Catalyst-free benzylic C(sp3)–H cross-coupling with organotrifluoroborates enabled by electrochemistry
• Authors of publication: Li, Chao; Ding, Ran; Guo, Heng-Yi; Xia, Shuang; Shu, Lei; Wang, Pei-Long; Li, Hongji
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 20
• Pages of publication: 7883 - 7888
• a: 5.6133 ± 0.0016 Å
• b: 11.125 ± 0.003 Å
• c: 23.1 ± 0.006 Å
• α: 91.6 ± 0.012°
• β: 90.153 ± 0.012°
• γ: 90.094 ± 0.013°
• Cell volume: 1442 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No