Information card for entry 1545462

Structure parameters

• Formula: C18 H12 Br N O4 S
• Calculated formula: C18 H12 Br N O4 S
• SMILES: Brc1cc2c3c(OS(=O)(=O)c4ncccc4)cccc3OCc2cc1
• Title of publication: Synthesis of 6H-Benzo[c]chromenes via Palladium-Catalyzed Intramolecular Dehydrogenative Coupling of Two Aryl C-H Bonds.
• Authors of publication: Guo, Dong-Dong; Li, Bin; Wang, Da-Yu; Gao, Ya-Ru; Guo, Shi-Huan; Pan, Gao-Fei; Wang, Yong-Qiang
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 4
• Pages of publication: 798 - 801
• a: 8.907 ± 0.005 Å
• b: 17.185 ± 0.011 Å
• c: 11.076 ± 0.007 Å
• α: 90°
• β: 91.287 ± 0.01°
• γ: 90°
• Cell volume: 1694.9 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No