Information card for entry 7128761

Structure parameters

• Formula: C21 H15 N O S
• Calculated formula: C21 H15 N O S
• SMILES: s1c(nc2c1cccc2)C1(Oc2c(C1)cccc2)c1ccccc1
• Title of publication: Photocatalytic intermolecular carboarylation of alkenes by selective C-O bond cleavage of diarylethers.
• Authors of publication: Ji, Meishan; Chang, Chenyang; Wu, Xinxin; Zhu, Chen
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 73
• Pages of publication: 9240 - 9243
• a: 9.0086 ± 0.0007 Å
• b: 8.6711 ± 0.0005 Å
• c: 21.5443 ± 0.0016 Å
• α: 90°
• β: 100.929 ± 0.007°
• γ: 90°
• Cell volume: 1652.4 ± 0.2 ų
• Cell temperature: 294.18 ± 0.1 K
• Ambient diffraction temperature: 294.18 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.1492
• Residual factor for significantly intense reflections: 0.1216
• Weighted residual factors for significantly intense reflections: 0.3118
• Weighted residual factors for all reflections included in the refinement: 0.3322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No