Information card for entry 4029909

Structure parameters

• Formula: C22 H18 S
• Calculated formula: C22 H18 S
• SMILES: c12c(cc3ccccc3c1cc(cc2)SC)Cc1ccccc1
• Title of publication: Synthesis of Phenanthrenes through Copper-Catalyzed Cross-Coupling of N-Tosylhydrazones with Terminal Alkynes.
• Authors of publication: Hossain, Mohammad Lokman; Ye, Fei; Liu, Zhenxing; Xia, Ying; Shi, Yi; Zhou, Lei; Zhang, Yan; Wang, Jianbo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 18
• Pages of publication: 8689 - 8699
• a: 10.5531 ± 0.0005 Å
• b: 12.5597 ± 0.0005 Å
• c: 12.6208 ± 0.0011 Å
• α: 96.964 ± 0.005°
• β: 103.03 ± 0.006°
• γ: 90.128 ± 0.004°
• Cell volume: 1616.96 ± 0.18 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 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: 0.0638
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No