Information card for entry 7132963

Structure parameters

• Formula: C27 H24 S
• Calculated formula: C27 H24 S
• SMILES: S1C2C(c3c(c4c(cccc4)cc3)C=2CCCC)=CC=C1c1ccc(C)cc1
• Title of publication: C-H arylation of thiopyran derivatives with aryl halides.
• Authors of publication: Su, Yangzhe; Wang, Min; Xu, Jianping; Chen, Weinan; Zhou, Gang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 39
• Pages of publication: 5193 - 5196
• a: 12.0192 ± 0.0007 Å
• b: 13.1986 ± 0.0007 Å
• c: 13.5978 ± 0.0007 Å
• α: 91.326 ± 0.002°
• β: 92.661 ± 0.003°
• γ: 113.371 ± 0.003°
• Cell volume: 1975.96 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1175
• Residual factor for significantly intense reflections: 0.1065
• Weighted residual factors for significantly intense reflections: 0.2886
• Weighted residual factors for all reflections included in the refinement: 0.2967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No